Ethers | 10 | v2 | The Chemical Components of Tobacco and Tobacco Smok

ABSTRACT

FIGURE 10.1 Cembranoid ethers identified in tobacco and/or tobacco smoke.

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

1. 10312-83-1 Acetaldehyde, methoxyCH3O-CH2-CH═O

2. 15972-60-8 Acetamide, 2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)- {Alachlor®}

2650a, 2913a, 3633, 4271a

3. 51218-45-2 Acetamide, 2-chloro-N-(2-ethyl-6-methylphenyl)- N-(2-methoxy-1-methylethyl)- {Metolachlor®}

C2H5

CO-CH2-Cl

CH3

CH-CH2-OCH3

CH3

2650b, 4271a

4. 57966-95-7 Acetamide, 2-cyano-2-methoxyimino-N-(ethylcarbamoyl)- {Cymoxanil®}

O OO

H N

5. 5663-62-7 Acetamide, N-(2-furanylmethyl)- 568b, 1587, 4249, 5811b

6. 94-75-7 Acetic acid, 2,4-dichlorophenoxy-{2,4-D} 3633, 5015, 5521, 5811b

7. 162188-93-4 Acetic acid, (diethoxyphosphinyl)-, 7,9,9-trimethyl-8-oxo1,4-dioxaspiro[4.5]dec-7-yl ester, (±)-

8. 72360-04-4 Acetic acid, 2-(5-methylfuranyl)-

H3C CH2-COOHO

91b, 5811b

9. 123617-80-1 Acetic acid, 3-furanyl-91b, 5811b

10. 625-45-6 Acetic acid, methoxyH3CO-CH2-COOH

429b, 1948, 4249

11. 93-76-5 Acetic acid, 2,4,5-trichlorophenoxy-{2,4,5-T®}

O-CH2COOH

3633, 5015

(continued)

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

12. 58-61-7 Adenosine NH2

HOCH2

429b, 4249, 4828, 5540

13. 28542-78-1 Adenosine, N-(4-hydroxy-3-methyl-2-butenyl)- 2371a, 4249, 4523

14. 6025-53-2 Adenosine, N-(4-hydroxy-3-methyl-2-butenyl)-, (E)- 683a, 2371a, 4066a, 4249

15. 15896-46-5 Adenosine, N-(4-hydroxy-3-methyl-2-butenyl)-, (Z)- 2371a, 4249, 4582

16. 26190-61-4 Adenosine, N-(4-hydroxy-3-methyl-2-butenyl)-2-(methylthio)- 2371a, 4249

17. 53274-45-6 Adenosine, N-(4-hydroxy-3-methyl-2-butenyl)-2-(methylthio)-, (E)- 2371a, 4249, 4778

18. 52049-48-6 Adenosine, N-(4-hydroxy-3-methyl-2-butenyl)-2-(methylthio)-, (Z)- 2371a, 4249, 4778

19. 22663-55-4 Adenosine, N-(4-hydroxy-3-methylbutyl)- 960a, 2371a, 4249

20. 7724-76-7 Adenosine, N-(3-methyl-2-butenyl)- 2371a, 4249, 4522

21. 75081-82-2 Adenosine, N-[3-methyl-4-[(O-phosphono-β-D-glucopyranosyl)oxy]- 2-butenyl]-, (E)-

429b, 4249, 4813

22. 4294-16-0 Adenosine, N-(phenylmethyl)- 2371a

23. 56-65-5 Adenosine 5′-(tetrahydrogen triphosphate) 429b 24. 40922-97-2 Adenosine 5′-(tetrahydrogen triphosphate), N-(phenylmethyl)- 2371a 25. 58-64-0 Adenosine 5′-(trihydrogen diphosphate) 429b 26. 53-57-6 Adenosine 5′-(trihydrogen diphosphate), 2′-(dihydrogen phosphate),

P′→5′-ester with 1,4-dihydro-1-β-D-ribofuranosyl3-pyridinecarboxamide

429b, 4249, 4708

27. 53-59-8 Adenosine 5′-(trihydrogen diphosphate), 2′-(dihydrogen phosphate), P′→5′-ester with 3-(aminocarbonyl)-1-β-Dribofuranosylpyridinium hydroxide, inner salt

429b, 4249

28. 7298-93-3 Adenosine 5′-(trihydrogen diphosphate), 5′→5′-ester with 3-(aminocarbonyl)-1-α-D-ribofuranosylpyridinium hydroxide, inner salt

429b, 4249, 4670

29. 55030-93-8 Adenosine 5′-(trihydrogen diphosphate), N-(3-methyl-2-butenyl)- 429b 30. 53-59-8 Adenosine 5′-(trihydrogen diphosphate), 2′-(dihydrogen phosphate),

P′ → 5′-ester with 3-(aminocarbonyl)-1-β-Dribofuranosylpyridinium hydroxide, inner salt

429b, 4249

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

31. 7298-93-3 Adenosine 5′-(trihydrogen diphosphate), 5′ → 5′-ester with 3-(aminocarbonyl)-1-α-D-ribofuranosylpyridinium hydroxide, inner salt

429b, 4249, 4670

32. 22732-83-8 Adenosine 5′-(trihydrogen pyrophosphate), mono-D-glucopyranosyl ester

4249, 4617

33. 40811-89-0 Adenosine 5′-(trihydrogen diphosphate), N-(phenylmethyl)- 2371a, 4249 34. 58-68-4 Adenosine 5′-(trihydrogen diphosphate), P′→5′-ester with

1,4-dihydro-1-β-D-ribofuranosyl-3-pyridinecarboxamide 429b, 4249, 4510

35. 53-84-9 Adenosine 5′-(trihydrogen diphosphate), P′→5′-ester with 3-(aminocarbonyl)-1-β-D-ribofuranosylpyridinium hydroxide, inner salt

429b, 4249, 4670

36. 84-21-9 3′-Adenylic acid

H2N

N N

CH2OH

OHPO

429b, 4249, 4758

37. 61-19-8 5′-Adenylic acid

429b, 4249

38. 20268-93-3 5′-Adenylic acid, N-(3-methyl-2-butenyl)- 4249, 4536 39. 13484-66-7 5′-Adenylic acid, N-(phenylmethyl)- 4249 40. 82560-54-1 β-Alanine, N-(((((2,3-dihydro-2,2-dimethyl-7-benzofuranyl)oxy)

carbonyl)methylamino)thio)-N-(1-methylethyl)-, ethyl ester {Benfuracarb®}

OOC-R

R═-NH-S-N[CH(CH3)2]-(CH2)2-COOC2H5

(continued)

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

41. 57646-30-7 DL-Alanine, N-(2,6-dimethylphenyl)-N-(2-furanylcarbonyl)-, methyl ester {Furalaxyl®}

N O O

42. 57837-19-1 DL-Alanine, N-(2,6-dimethylphenyl)-N-(methoxyacetyl)-, methyl ester {Ridomil®}

2892a, 3633, 4271

43. 154-17-6 D-Arabinohexose, 2-deoxy-{also known as D-Glucose, 2-deoxy-}

429b, 3075, 4249, 4599, 5811b

44. 16449-30-2 D-Arabinohexose, 2-deoxy-4-O-β-D-glucopyranosyl-4249, 4599 45. Arabitinol, 2,3-di-O-methyl-

HO-CH2-CHOH-(CHOCH3)2-CH3

46. Arabitinol, 2,5-di-O-methylH3CO-CH2-(CHOH)2-(CHOCH3)-CH3

47. Arabitinol, 3,5-di-O-methylH3CO-CH2-CHOH-(CHOCH3)-CHOH-CH3

48. Arabitinol, 2,3,4-tri-O-methylHO-CH2-(CHOCH3)3-CH3

49. Arabitinol, 2,3,5-tri-O-methylH3CO-CH2-CHOH-(CHOCH3)2-CH3

50. 86-51-1 Benzaldehyde, 2,3-dimethoxy-568b, 4249 568b, 4249

51. 613-45-6 Benzaldehyde, 2,4-dimethoxy-568b, 3219, 4249

52. 93-02-7 Benzaldehyde, 2,5-dimethoxy-5811 5811

53. 4925-88-6 Benzaldehyde, 2,5-dimethoxy-4-methyl-2601a

54. 3392-97-0 Benzaldehyde, 2,6-dimethoxy-2767, 3266, 3557, 4249 938, 1256, 3219, 3266, 4249

55. 120-14-9 Benzaldehyde, 3,4-dimethoxy-{veratraldehyde} 568b, 1238, 4249 172a, 174b, 568b, 938, 1053, 1254, 1256, 3266, 3370, 3767a, 4249, 5811b

56. 7311-34-4 Benzaldehyde, 3.5-dimethoxy-568b, 4249 568b, 4249

57. 134-96-3 Benzaldehyde, 3,5-dimethoxy-4-hydroxy-{syringaldehyde} 568b, 1238, 1884, 2042, 2043, 2046, 3302, 3308, 3712, 3797, 4163, 4249, 4379, 5811b

404, 568b, 3797, 3974a, 4249, 5811b

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

58. 708-76-9 Benzaldehyde, 4,6-dimethoxy-2-hydroxy-568b, 4249 568b, 4249

59. 121-32-4 Benzaldehyde, 3-ethoxy-4-hydroxy-{ethylvanillin}

568b, 2731, 2735, 3266, 3712, 4050, 4249, 4566

568b, 633, 1053, 2281, 2282, 2478, 2699, 3266, 3643, 3894, 4050, 4249

60. 10031-82-0 Benzaldehyde, 4-ethoxy-172a, 174b, 1053, 3266

61. 2539-53-9 Benzaldehyde, 4-ethoxy-3-hydroxy-5811b

62. 1319-88-6 Benzaldehyde glyceryl acetal O

O CH2OH

172a, 174b, 1053, 3266

63. 106799-60-4 Benzaldehyde, hydroxy-methoxy-2339, 5811b

64. 148-53-8 Benzaldehyde, 2-hydroxy-3-methoxy-5034 3430, 5811b

65. 121-33-5 Benzaldehyde, 4-hydroxy-3-methoxy-{vanillin}

568b, 1105, 1238, 1352, 1358, 1360, 1361, 1364, 1375, 1375a, 1375b, 1586, 2042-2044, 2570, 2601a, 2640, 2762, 2765, 2767, 3224, 3266, 3302, 3308, 3553, 3557, 3712, 3745, 3797, 4050, 4249, 4379, 5034, 5811b

172a, 174b, 404, 568b, 633, 935, 1053, 1063-1066, 1068-1074, 1105, 1352, 1379, 1590a, 1825, 2281, 2338, 2339, 2339a, 2478, 2389, 2544, 2611, 2699, 2917a, 3159, 3215, 3219, 3266, 3370, 3550, 3643, 3767a, 3797, 3973, 3974a, 4050, 4249, 5811b

1360, 1375a, 3395

66. Benzaldehyde, 4-hydroxy-3-methoxy-, labeled with 14C {vanillin-14C} 1105 1105

67. Benzaldehyde, methoxy-3893, 4249, 5034

68. 135-02-4 Benzaldehyde, 2-methoxy-5811a

69. 591-31-1 Benzaldehyde, 3-methoxy-568b, 4249

70. 123-11-5 Benzaldehyde, 4-methoxy-{p-anisaldehyde}

278, 568b, 1884, 3266, 4036, 4249, 5811b

45, 120, 172a, 174b, 568b, 1053, 1379, 2862, 2917a, 2939, 3059, 3266, 3370, 3797, 3905, 3973, 3974a, 4249, 5811b

(continued)

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

71. 90-04-0 Benzenamine, 2-methoxy-{o-anisidine} 2889, 3300, 3491, 3781, 4249, 4763, 5811b

72. 50868-72-9 Benzenamine, 2-methoxy-5-methyl-568b, 4249 568b, 4249

73. 536-90-3 Benzenamine, 3-methoxy-{m-anisidine} 568b, 2724, 2883, 2889, 3491, 3797, 4010, 4011, 4249, 5811b

568b, 1877, 3491, 4249, 5811b

74. 104-94-9 Benzenamine, 4-methoxy-{p-anisidine} 2889, 3491, 4010, 4011, 4249, 5811b

5811b

75. Benzene, chloromethoxy-{chloroanisole} 268

76. 27598-81-8 Benzene, dimethoxy-1427, 4249, 5811b

77. 1125-88-8 Benzene, dimethoxy-methyl-568b, 4249

78. 91-16-7 Benzene, 1,2-dimethoxy-{veratrole} 568b, 1586, 1626, 2767, 2939, 3557, 4249, 5811b

568b, 1254, 2095, 3547, 4249

79. Benzene, 1,2-dimethoxy-4-ethenyl-1586, 3557, 4249 2544, 4249

80. 494-99-5 Benzene, 1,2-dimethoxy-4-methyl-568b, 1586, 2767, 2778, 3557, 4249

81. 93-16-3 Benzene, 1,2-dimethoxy-4-(1-propenyl)- 5811 5811

82. 151-10-0 Benzene, 1,3-dimethoxy-172a, 174b, 1053, 3266, 3370

83. 150-78-7 Benzene, 1,4-dimethoxy-297, 568b, 3266, 4249, 5811b

172a, 174b, 568b, 1053, 3266, 3370, 3547, 4249

84. 14753-08-3 Benzene, 1,4-dimethoxy-2-methyl-5-(1-methylethyl)- 568b, 4249, 4807, 5811b

85. 3459-80-1 Benzene, [(1,1-dimethylethoxy)methyl]- 404

86. 1004-66-6 Benzene, 1,3-dimethyl-2-methoxy-5811a, 5811b

87. 874-63-5 Benzene, 3,5-dimethyl-1-methoxy-5811, 5811a, 5811b

88. 83-66-9 Benzene, 1-(1,1-dimethylethyl)-2-methoxy-4-methyl-3,5-dinitro-{musk ambrette}

5811, 5811b

89. 6380-23-0 Benzene, 4-ethenyl-1,2-dimethoxy-568b, 2543, 2601a, 2767, 2773, 3557, 4249

568b, 2389, 2544, 4249, 5811b

90. 637-69-4 Benzene, 1-ethenyl-4-methoxy-568b, 4249, 4633

91. 103-73-1 Benzene, ethoxy-2775, 5811b

92. 5076-72-2 Benzene, 1-ethoxy-4-methoxy 4570a

93. 100-66-3 Benzene, methoxy-{anisole} 568b, 616, 1140, 1416, 1419, 1422, 1427, 1626, 2114, 2939, 3266, 3302, 4249, 5034

174b, 568b, 1379, 3266, 4249

94. 21730-66-5 Benzene, methoxy-1-14C-{anisole-1-14C-} 2764, 4249 1379

95. 26897-24-5 Benzene, methoxymethyl-{two isomers detected}

1427, 2731, 2735, 4249

96. 538-86-3 Benzene, (methoxymethyl)- {benzyl methyl ether} 3539, 4249

97. 578-58-5 Benzene, 1-methoxy-2-methyl-{o-methylanisole}

568b, 615, 796, 1626, 2939, 4249

98. 100-84-5 Benzene, 1-methoxy-3-methyl-{m-methylanisole}

615, 796, 1626, 2939, 4249, 5811b

99. 104-93-8 Benzene, 1-methoxy-4-methyl {p-methylanisole}

568b, 615, 795, 796, 1426, 1427, 1626, 2939, 3266, 4249, 5811b

172a, 174b, 404, 568b, 1053, 3266

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

100. 3794-96-5 Benzene, 2-methoxy-1-methyl-4-(1-methylethenyl)- 937, 1156, 4090, 4249

101. 6379-73-3 Benzene, 2-methoxy-1-methyl-4-(1-methylethyl)- 568b, 1156, 2093, 3555, 4090

102. 1076-56-8 Benzene, 2-methoxy-4-methyl-1-(1-methylethyl)- 1053, 3266, 4249

103. 40793-85-9 Benzene, 2-methoxy-1-methyl-4-(1-propenyl)- 568b, 4249

104. 104-46-1 Benzene, 1-methoxy-4-(1-propenyl)- {anethole}

1884, 3193, 3266, 3302, 3555, 4249

1053, 1254, 1256, 2339a, 3266, 3547, 3555, 3905, 4249, 5811b

105. 140-67-0 Benzene, 1-methoxy-4-(2-propenyl)- {estragole}

568b, 3302, 4249 568b, 1157, 4249

106. 104-45-0 Benzene, 1-methoxy-4-propyl-{dihydroanethole}

1053, 3266

107. 16277-67-1 Benzene, (3-methoxy-1-propenyl)- 4249

108. 20469-61-8 Benzene, 1-methoxy-2,3,5-trimethyl-5811, 5811a,

109. 4028-66-4 Benzene, 2-methoxy-1,3,5-trimethyl-5811, 5811a, 5811b

110. 15457-05-3 Benzene, 2-nitro-1-(4-nitrophenoxy)-4-(trifluoromethyl)- {Fluorodifen®}

111. 101-84-8 Benzene, 1,1′-oxybis-{diphenyl ether} 5811b 568b, 3543, 3560, 3561, 4249

112. 103-50-4 Benzene, 1,1′-[oxybis(methylene)]bis-{dibenzyl ether} 568b, 2543, 2773, 2775, 4249

568b, 3561, 4249

113. 55044-97-8 Benzene, 1,1′-[oxymethylene]bis(4-ethyl)- 2543, 4249 114. 937-61-1 Benzene, propoxymethyl-568b, 4249

115. 938-22-7 Benzene, 1,2,3,5-tetrachloro-4-methoxy-268, 4249

116. 87-40-1 Benzene, 1,3,5-trichloro-2-methoxy-268, 4249

117. 634-36-6 Benzene, 1,2,3-trimethoxy-38, 568b, 4249, 5811b 568b, 2339a, 2860, 2939, 3543, 3547, 3560, 3561, 3973, 3974a, 4249

118. 135-77-3 Benzene, 1,2,4-trimethoxy-282, 1971, 2939, 5811

119. 621-23-8 Benzene, 1,3,5-trimethoxy-282, 1971, 2939

120. 487-11-6 Benzene, 1,2,3-trimethoxy-5-(2-propenyl)- 568b, 2860, 4249

121. 2883-98-9 Benzene, 1,2,4-trimethoxy-5-(2-propenyl)-, (Z)- {α-Asarone®} 2917a 122. 5273-86-9 Benzene, 1,2,4-trimethoxy-5-(2-propenyl)-, (E)- {β-Asarone®} 2917a, 5515 123. 57568-60-2 Benzeneacetaldehyde, α-(2-furanylmethylene)-

O —CH C

CHO

C6H5

943, 1587, 3547, 4249

(continued)

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

124. 65545-81-5 Benzeneacetaldehyde, α-(2-furanylmethylene)-, (E)- 5811 125. 51630-58-1 Benzeneacetic acid, 4-chloro-α-(1-methylethyl)-,

cyano(3-phenoxyphenyl)methyl ester {Fenvalerate®}

COO-CH(CN)-

21A19 3585e, 21A19

126. 70124-77-5 Benzeneacetic acid, 4-(difluoromethoxy)-α-(1-methylethyl)-, cyano(3-phenoxyphenyl)methyl ester {Flucythrinate®}

O O

CH3

127. 306-08-1 Benzeneacetic acid, 4-hydroxy-3-methoxy-{homovanillic acid} 3712, 3737, 3741, 3743, 4113, 4249, 5811b

128. 131860-33-8 Benzeneacetic acid, methyl (αE)-2-[[6-(2-cyanophenoxy)- 4-pyrimidinyl]oxy]-α-(methoxymethylene)- {Azoxystrobin®}

O O

N N

O O CH3H3C

129. 934-00-9 1,2-Benzenediol, 3-methoxy-2767, 3712, 4249 1877a

130. 497-76-7 1,4-Benzenediol, β-D-glucopyranoside {arbutin}

5777, 5811

131. 824-46-4 1,4-Benzenediol, 2-methoxy-3712 3430, 5811b

132. 2380-78-1 Benzeneethanol, 4-hydroxy-3-methoxy-596, 3712, 4249, 4897 5811b

133. 5349-60-0 Benzenemethanol, α-ethyl-4-methoxy-568b, 4249 134. 93-03-8 Benzenemethanol, 3,4-dimethoxy-568b, 4249

135. 498-00-0 Benzenemethanol, 4-hydroxy-3-methoxy-568b, 4249, 5811a 5811a

136. 105-13-5 Benzenemethanol, 4-methoxy-{anisyl alcohol}

172a, 174b, 568b, 1053, 3266, 3370, 3893, 4249

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

137. 104-21-2 Benzenemethanol, 4-methoxy-, acetate{anisyl acetate} 568b, 3553, 4249 172a, 174b, 568b, 1053, 3266, 3370, 3893, 4249

138. 122-91-8 Benzenemethanol, 4-methoxy-, formate 172a, 174b, 1053, 3266, 3370

139. 102-17-0 Benzenemethanol, 4-methoxy-, phenylacetate 172a, 174b, 1053, 3266, 3370

140. 7549-33-9 Benzenemethanol, 4-methoxy-, propanoate 174b, 3266

141. 1331-81-3 Benzenemethanol, ar-methoxy-1217

142. 80638-48-8 Benzenepropanal, 4-hydroxy-3-methoxy-3712 5811b

143. 24696-05-7 Benzenepropanoic acid, 2-(β-D-glucopyranosyloxy)- 4249, 4915 144. Benzenepropanoic acid, dihydroxy-methoxy-3737, 3741, 3743

145. 1135-23-5 Benzenepropanoic acid, 4-hydroxy-3-methoxy-{hydroferulic acid} 596, 3712, 3737, 3741, 3743, 4249

146. 96937-36-9 Benzenepropanoic acid, ar,ar-dihydroxy-ar-methoxy-4249, 4897, 5811b

147. 3811-49-2 4H-1,3,2-Benzodioxaphosphorin-2-sulfide, 2-methoxy-{Salithion®}

O P

OCH3

3381, 3633, 4271a

148. 51-03-6 1,3-Benzodioxole, 5-[[2-(2-butoxyethoxy)ethoxy]methyl]- 6-propyl-{piperonyl butoxide}

O [ O ]

(CH2)2-CH3

3633, 4271a

149. 607-91-0 1,3-Benzodioxole, 4-methoxy-6-(2-propenyl)- {myristicin} OCH3

7H2C CH CH2-—

568b, 2553, 3219, 3308, 3502, 4249, 5811b

568b, 2386, 3905, 4249, 5515, 5811b

150. 94-59-7 1,3-Benzodioxole, 5-(2-propenyl)- {safrole}

568b, 2385a, 4249 568b, 3905, 4249

151. 120-57-0 1,3-Benzodioxole-5-carboxaldehyde {piperonal; heliotropin}

CH O-

1238, 2478, 3266, 3894, 4249

172a, 174b, 1053, 1254, 1256, 1590a, 1662, 2478, 3266, 3370, 3643, 3894, 4249, 5811b

(continued)

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

152. 271-89-6 Benzofuran {benzo[b]furan; coumarone}

7 174e, 299, 568b, 1313, 1427, 1444, 1649, 1740, 1741, 1743, 1744, 1842, 2570, 2731, 2735, 2742, 2799a, 3193, 3255, 3265, 3300, 3410, 3714, 4249, 5034, 5512

5811b 3401

153. 25586-39-4 Benzofuran, dimethyl-{three isomers detected}

104, 2731, 2735, 2742, 3619, 3620, 3758, 3759, 4249, 5811b

154. 58924-34-8 Benzofuran, ethyl-3509a, 3757, 4249, 5811b

155. 71265-37-7 Benzofuran, ethyldimethyl-3757, 4249, 5811b

156. 25586-38-3 Benzofuran, methyl-{three isomers detected}

104, 1649, 2570, 2731, 2732, 2735, 2742, 2761, 2762, 2765, 2766, 2799a, 3619, 3620, 3757, 3758, 3759, 4248, 4249, 5034, 5811b

157. 13054-97-2 Benzofuran, octahydro-2506, 4249

158. 71265-38-8 Benzofuran, pentamethyl-3757, 4249, 5811b

159. 36618-49-2 Benzofuran, tetramethyl-104, 2570, 2731, 2735, 4249, 5811b

160. 36541-17-0 Benzofuran, trimethyl-104, 2731, 2735, 3619, 3620, 3758, 3759, 4249, 5811b

161. 496-16-2 Benzofuran, 2,3-dihydro-{coumaran} 568b, 1427, 2327c, 2601a, 2731, 2735, 3255, 3555, 4249, 4407, 5811b

568b, 2917a, 4249

162. 71265-36-6 Benzofuran, 2,3-dihydromethyl-2731, 2735, 4249

163. 1746-11-6 Benzofuran, 2,3-dihydro-2-methyl-5811b 404, 568b, 4249 3402a, 4249

164. 3782-00-1 Benzofuran, 2,3-dimethyl-568b, 2570, 2767, 3402a, 4249, 440728715-26-6

165. 3131-63-3 Benzofuran, 2-ethyl-568b, 4249

166. Benzofuran, 2,3,3a,4,5,7a-hexahydro-4,4,7a-trimethyl-

Also known as 9-oxabicyclo[4.3.0]non-2-ene, 1,5,5-trimethyl-

O 1

2339a

167. 4265-25-2 Benzofuran, 2-methyl-299, 568b, 1586, 2767, 2777, 3255, 3557, 4249

168. 36726-24-0 Benzofuran, 3-ethyl-2570

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

169. 21535-97-7 Benzofuran, 3-methyl-568b, 4249

170. 17059-52-8 Benzofuran, 5-methyl-4407

171. 494-90-6 Benzofuran, 4,5,6,7-tetrahydro-3,6-dimethyl-568b, 3302, 4249

172. Benzofuran, 4-hydroxy-5,6-dimethyl-2761, 2762, 2777

173. 60026-12-2 Benzofuran, 5-hydroxy-6,7-dimethyl-

CH3

H3C

8, 312, 568b, 1360, 1375a, 2543, 2761, 2769, 2773, 4249

404, 568b, 1156, 2386, 2389, 2544, 3549, 3550, 4090, 4249, 5811b

1360, 1375a

174. 35355-35-2 Benzofuran, 5-methoxy-6,7-dimethyl-9a, 568b, 1156, 2389, 2544, 4090, 4249, 5811b

175. 4265-16-1 2-Benzofurancarboxaldehyde 568b, 4249

176. 17781-15-6 3,7-Benzofurandiol, 2,3-dihydro-2,2-dimethyl-

CH3

5811, 5811b

177. 16655-82-6 3,7-Benzofurandiol, 2,3-dihydro-2,2-dimethyl-, 7-(methylcarbamate) {3-Hydroxycarbofuran®} OOC-NH-CH3

O CH3

CH3

1553, 21A19 1280, 1553, 3481, 5811b, 21A19

178. 73051-72-6 2-Benzofuranmethanol, 2,4,5,6,7,7a-hexahydro-6-hydroxyα,4,4,7a-tetramethyl-

234, 4249

179. 2-Benzofuranmethanol, 2,4,5,7a-tetrahydro-4,4,7a-trimethyl-3547, 4249

180. 6-Benzofuranol, 4,5,7,7a-tetrahydro-2-(1-hydroxyethyl)-4,4,7a-trimethylH3C CH3

CH3HO O

CH3

234, 1156, 3991, 4090

181. 39815-67-3 6-Benzofuranol, octahydro-4,4,7a-trimethyl-

OHO 1

943, 1149, 1149a, 1254, 1256, 3205, 3210, 3218, 3219, 3550, 4249, 4780, 5811b

(continued)

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

182. 1563-38-8 7-Benzofuranol, 2,3-dihydro-2,2-dimethylH3C

CH3

5811, 5811b

183. 26225-79-6 7-Benzofuranol, 2,3-dihydro-3,3-dimethyl-2-ethoxy-, methanesulfonate {Ethofumesate®}

O-C2H5

H3C-SO2-O

3633, 4271a

184. 17781-16-7 3(2H)-Benzofuranone, 7-hydroxy-2,2-dimethyl-

CH3

O 5811, 5811b

185. 117769-21-8 5(4H)-Benzofuranone, 2,7a-dihydro-2-(1-hydroxyethyl)-4,4-dimethyl-4249, 5811b

186. 39815-70-8 6(2H)-Benzofuranone, hexahydro-4,4,7a-trimethyl-

O O

037, 943, 1149, 1149a, 1156, 1254, 1256, 3206, 3210, 3218, 3219, 3550, 4090, 4249, 5811b

187. 70875-03-5 6(2H)-Benzofuranone, 4,5,7,7a-tetrahydro-2-(1-hydroxyethyl)- 4,4,7a-trimethyl-

O O

234, 1156, 1254, 1256 3206, 3210, 3218, 3549, 3991, 4090, 4249, 5811b

188. 39815-73-1 6(2H)-Benzofuranone, 4,5,7,7a-tetrahydro-4,4,7a-trimethyl-2544, 3219, 3549, 4249, 5811b

189. 87323-67-9 Benzoic acid, hydroxymethoxy-3737, 3741, 3743, 4249, 4897, 5811b

190. 10366-91-3 Benzoic acid, 2-(β-D-glucopyranosyloxy)- 4249, 5811b 191. 579-75-9 Benzoic acid, 2-methoxy-{o-anisic acid} 2389, 2544, 4249

192. 3934-81-4 Benzoic acid, 2,3-dihydroxy-4-methoxy-3712, 4113, 4249

193. 645-08-9 Benzoic acid, 3-hydroxy-4-methoxy-{isovanillic acid} 2042, 3308, 3394, 3712, 3793, 3797, 5811b

194. 87513-63-1 Benzoic acid, 3-hydroxy-6-methoxy-, methyl ester 2917a

195. 586-38-9 Benzoic acid, 3-methoxy-91b, 5811b

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

196. 93-07-2 Benzoic acid, 3,4-dimethoxy-1971, 4249

197. 1918-00-9 Benzoic acid, 3,6-dichloro-2-methoxy-{Dicamba®}

3633, 3973, 4249, 4857, 5015, 5521, 5811b

198. 32142-31-7 Benzoic acid, 4-(β-D-glucopyranosyloxy)-3-methoxy-429b, 4249, 4915 199. 530-57-4 Benzoic acid, 4-hydroxy-3,5-dimethoxy-

{syringic acid} 1626, 1884, 2939, 3302, 3308, 3712, 3737, 3741, 3743, 3797, 4163, 4249, 4377, 4378, 5811b

3797, 3973, 3974a

200. 121-34-6 Benzoic acid, 4-hydroxy-3-methoxy-{vanillic acid} 568b, 1235, 1427, 1626, 1884, 1886, 20422044, 2046, 2939, 3219, 3302, 3308, 3553, 3712, 3737, 3741, 3743, 3797, 4163, 4249, 4377, 5811b

120, 568b, 908, 952, 1248, 1620, 2270, 2939, 2954, 3103, 3219, 3329, 3532, 3560, 3561, 3748, 3749, 3751, 3797, 3973, 3974a, 4092, 4249, 4677, 5811b

201. 617-05-0 Benzoic acid, 4-hydroxy-3-methoxy-, ethyl ester 2917a

202. 3943-74-6 Benzoic acid, 4-hydroxy-3-methoxy-, methyl ester 3712 5811b

203. 121-98-2 Benzoic acid, 4-methoxy-, methyl ester {methyl anisate} 172a, 174b, 1053, 3266

204. 239-30-5 Benzo[b]naphtho[2,1-d]furan 3757, 4249, 5811b

205. 243-42-5 Benzo[b]naphtho[2,3-d]furan 726, 4249, 5811b

206. 99881-86-4 2H-1-Benzopyran, 3,5,6,8a-tetrahydro-2,5,5,8a-tetramethyl-5811, 5811b

207. 19484-74-3 2H-1-Benzopyran-3-carboxylic acid, 7,8-dihydroxy-2-oxo-4249, 4752

208. 124052-01-3 2H-1-Benzopyran-3,4-dione, 2-(3,4-dihydroxyphenyl)-2,5,7-trihydroxy-4249

209. 1406-66-2 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl2-(4,8,12-trimethyltridecyl)- {tocopherol}

210. 59-02-9 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl2-(4,8,12-trimethyltridecyl)-, [2R-[2R*(4R*,8R*)]]- {α-tocopherol}

1360, 1373, 1375a, 1842, 1884, 2601a, 2939, 3059, 3170, 3251, 3255, 3257, 3265, 3266, 3271, 3286, 3295, 3300, 3302, 3655a, 3684, 3685, 3797, 3875, 4159c, 4249

120, 174b, 486, 557, 667, 840, 1053, 1651, 2270, 2939, 3059, 3155, 3156, 3170, 3266, 3295, 3347, 3349, 3357, 3484, 3493, 3616, 3655a, 3707, 3755, 3797, 3811, 3875, 3971, 3973, 3974a, 4098a, 4236, 4249, 5079, 5811b

1360, 1375a

211. 148-03-8 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,8-trimethyl2-(4,8,12-trimethyltridecyl)- {β-tocopherol}

2601a, 3484, 4249 3484, 4249

(continued)

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

212. 7616-22-0 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,7,8-trimethyl2-(4,8,12-trimethyltridecyl)-

1395a, 1971, 3611, 4249

213. 56084-94-7 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,7,8-trimethyl2-(4,8,12,16,20,24,28,32-octamethyl-3,7,11,15,19,23,27,31tritriacontaoctaenyl)- [3E,7E,11E,15E,19E,23,E,27E] {solanochromene; solanachromene}

O —

CH3

H3C

CH3

CH2-[CH2-CHC(CH3)-CH2]8-H

120, 1971, 3059, 3346-3348, 3349, 3357, 3971, 3973, 3974a, 4249, 5811b

214. 60091-00-1 2H-1-Benzopyran-2-one, 7-[(6-O-β-D-glucopyranosylβ-D-glucopyranosyl)oxy]-6-methoxy-

3797, 4249

215. 531-75-9 2H-1-Benzopyran-2-one, 6-(β-D-glucopyranosyloxy)- 7-hydroxy-{esculin}

O O OH

HO OH

HOCH2

HO OO

3257 1309, 2939, 2954, 3103, 3973, 3974a, 4249, 5711, 5811b

216. 531-58-8 2H-1-Benzopyran-2-one, 7-(β-D-glucopyranosyloxy)- 6-hydroxy-{cichoriin}

O O OH

HO OH

HOCH2

O O

1309, 1626, 3797, 4249, 5811b, 5838

217. 531-44-2 2H-1-Benzopyran-2-one, 7-(β-D-glucopyranosyloxy)-6-methoxy-{scopolin}

O O OH

HO OH

HOCH2 O O

H3CO

72, 120, 677b, 830a, 831, 834, 835, 840, 890, 966, 1102, 1309, 1626, 1863, 2338, 2395, 2557a, 2911c, 2954, 3194, 3629, 3631, 3646, 3738, 3797, 3973, 3974a, 3974b, 4156, 4249, 4269, 5649, 5650, 5809, 5811b, 5831

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

218. 92-61-5 2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy-{scopoletin}

O O

H3CO

419, 568b, 1284, 1373, 1626, 1842, 1884, 1898, 2377, 2524a, 2767, 2939, 3059, 3096, 3168, 3302, 3308, 3553, 3602, 3797, 3891, 3995, 4005-4007, 4119, 4121, 4123, 4124, 4164, 4249, 4319, 4373-4375, 5512, 5811b

72, 120, 254, 404, 568b, 677b, 830a, 831, 834, 835, 840, 890, 966, 10631066, 1068-1074, 1112, 1626, 1863, 2014, 2270, 2313a, 2338, 2361, 2389, 2531, 2544, 2557a, 2810-2812, 2914, 2939, 2954, 3059, 3103, 3109, 3161, 3194, 3219, 3329, 3631, 3641, 3646, 3705, 3738, 3794, 3797, 3973, 3974a, 3974b, 3984, 4249, 4269, 4373-4375, 5079, 5081, 5127, 5235, 5591, 5616, 5650, 5652, 5704, 5705, 5745, 5766, 5788, 5808, 5811b, 5830, 5831, 5842, 5876, 5888, 5889

219. 531-59-9 2H-1-Benzopyran-2-one, 7-methoxy-4249

220. 2H-1-Benzopyran-2-one, 8-methoxy-4249, 4897

221. 71050-53-8 2H-1-Benzopyran-2-one, 6-methoxy-7-(β-D-xylofuranosyloxy)- {scopoletin glucoside}

2939, 3797, 4249, 5650, 5808, 5809, 5830, 5842, 5888

222. 18309-73-4 2H-1-Benzopyran-2-one, 6-methoxy-7-[(6-O-β-D-xylopyranosylβ-D-glucopyranosyl)oxy]-

1863a, 2939, 4249, 5811b

(continued)

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

223. 970-73-0 2H-1-Benzopyran-3,5,7-triol, 3,4-dihydro2-(3,4,5-trihydroxyphenyl)-, (2R-E)-

429b

224. 970-74-1 2H-1-Benzopyran-3,5,7-triol, 3,4-dihydro2-(3,4,5-trihydroxyphenyl)-, (2R-Z)-

429b, 4249

225. 124052-00-2 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-2,3-dihydro2,3,5,7-tetrahydroxy-

226. 21637-25-2 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3-(β-D-glucofuranosyloxy)- 5,7-dihydroxy-{isoquercetrin}

120, 1626, 1837a, 1971, 2023, 2270, 2939, 3059, 3194, 3555, 3667, 3794, 3797, 3973, 3974a, 4249, 5079, 5255, 5256, 5724, 5747, 5811b, 5888

227. 117-39-5 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-{quercetin, 3,3a,4a,5,7-pentahydroxyflavone}

3096, 3555, 5652, 5750, 5758, 5904

72, 120, 970, 1077b, 1837a, 2270, 2379, 2704a, 2939, 3059, 3462, 3555, 3685, 3794, 3797, 3974a, 4036, 4403, 4999, 5079, 5255, 5641, 5652, 5750, 5758, 5811b, 5904

228. 7215-44-3 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3-[(2-O-βD-glucopyranosyl-D-glucopyranosyl)oxy]-5,7-dihydroxy-{quercetin 3,3′-diglucoside}

4249, 5724, 5747, 5811, 5811b, 5888

20188-84-5

229. 1486-70-0 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)- 5,7-dihydroxy-3-methoxy-

3797, 3974a, 4249

230. 2068-02-2 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)- 5-hydroxy-3,7-dimethoxy-

3797, 3974a, 4249

231. 491-50-9 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(β-D-glucopyranosyloxy)- 3,5-dihydroxy-{quercimeritrin}

3797, 3974a, 4249

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

232. 124051-99-6 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)- 7-[[2-(3,4-dihydroxyphenyl)-2,3-dihydro-2,6-dihydroxy3-oxo-4-benzofuranyl]oxy]-2,3-dihydro-3,5-dihydroxy-

233. 480-41-1 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy2-(4-hydroxyphenyl)-, (S)- {naringenin}

970, 3797, 3974a, 4249

234. 643-57-2 4H-1-Benzopyran-4-one, 2,7-dihydroxy-3-(3,7,11-trimethyldodeca2,6,10-trienyl)- {ammoresinol}

3763, 5079

235. 4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-methyl-2-(3,4-dihydroxyphenyl)- {3a,4a,5,7-tetrahydroxy-3-methylflavone}

4147, 5776, 5888

236. 4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-methyl-2-(3-methyl4-hydroxyphenyl)- {4a,5,7-trihydroxy-3,3a-dimethylflavone}

4147, 5888

237. 4H-1-Benzopyran-4-one, 3,5-dimethyl-5-hydroxy-2-(3,4-dihydroxyphenyl)- {3a,4a,5-trihydroxy-3,5-dimethylflavone}

238. 480-10-4 4H-1-Benzopyran-4-one, 3-(b-D-glucopyranosyloxy)-5,7-dihydroxy2-(4-hydroxyphenyl)- {kaempferol glucoside; 3,4a,5,7-tetrahydroxyflavone glucoside}

O O OH

HO OH

HOCH2

120, 641, 830a, 835, 838, 840, 966, 970, 1626, 1971, 2023, 2270, 2939, 3059, 3161, 3555, 3646, 3738, 3797, 3974a, 4072a, 4249, 5079, 5724, 5753, 5758

239. 4H-1-Benzopyran-4-one, 3-(β-D-glucopyranosyloxy)-5,7-dihydroxy2-(3,4-dihydroxyphenyl)- {3a,4a,5,7-tetrahydroxyflavone, 3-glucoside}

1625, 4147, 5353, 5724, 5834, 5888

240. 57523-93-0 4H-1-Benzopyran-4-one, octahydro-2,5,5,7a-tetramethyl-5811, 5811b

241. 529-44-2 4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)- {myricetin}

5811, 5811b

242. 520-18-3 4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)- {kaempferol; 3,4a,5,7-tetrahydroxyflavone}

OHO

OH O

3095a, 3555, 3794, 4249, 5652, 5758

1626, 1971, 2939, 3059, 3555, 3794, 4249, 5652, 5758, 5811b

(continued)

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

243. 55136-76-0 4H-1-Benzopyran-4-one, 3-[(2-O-β-D-glucopyranosylβ-D-glucopyranosyl)oxy]-7-(β-D-glucopyranosyloxy)- 5-hydroxy-2-(4-hydroxyphenyl)-

244. 142235-82-3 4H-1-Benzopyran-4-one, 3-[(2-O-β-D-glucopyranosylβ-D-galactopyranosyl)oxy]-7-(β-D-glucopyranosyloxy)- 5-hydroxy-2-(4-hydroxyphenyl)-

2090b

245. 19895-95-5 4H-1-Benzopyran-4-one, 3-[(2-O-β-D-glucopyranosylβ-D-glucopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-

4249, 5811b

246. 522-12-3 4H-1-Benzopyran-4-one, 3-[(6-deoxy-α-L-mannopyranosyl) oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-{quercetrin}

970 4036, 4249, 4573

247. 17912-87-7 4H-1-Benzopyran-4-one, 3-[(6-deoxy-α-L-mannopyranosyl) oxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)- {myricitrin}

5811, 5811b

248. 55696-57-6 4H-1-Benzopyran-4-one, 3-[(O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[6-deoxy-α-L-mannopyranosyl-(1→6)]-βD-glucopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-

249. 55804-74-5 4H-1-Benzopyran-4-one, 3-[(O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[6-deoxy-α-L-mannopyranosyl-(1→6)]-βD-glucopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-

250. 153-18-4 4H-1-Benzopyran-4-one, 3-[[6-O-(6-deoxy-α-L-mannopyranosyl)- β-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)- 5,7-dihydroxy-{rutin}

Ruffinose

69, 72, 120, 248, 385, 598, 828b, 830a, 831, 834, 835, 838, 840, 890, 917, 970, 1063-1066, 1068-1074, 1309, 1329, 1333, 1485, 1626, 1971, 2014, 2079, 2153a, 2270, 2313a, 2338, 2361, 2379, 2395, 2514, 2529, 2531, 2557a, 2704a, 2810-2812, 2939, 3059, 3096, 3161, 3367a, 3400, 3462, 3551, 3555, 3628, 3629, 3631, 3641, 3646, 3700, 3705, 3738, 3767, 3794, 3974a, 3974b, 3984, 3999, 4005-4007, 4036, 4156,

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

4H-1-Benzopyran-4-one, 3-[[6-O-(6-deoxy-α-L-mannopyranosyl)- β-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)- 5,7-dihydroxy-{rutin} (cont.)

4157, 4249, 4403, 4999, 5079, 5110, 5156, 5157, 5189, 5204, 5217, 5304, 5305, 5310, 5576, 5591, 5596, 5641, 5652, 5661, 5681, 5697, 5698, 5724, 5747, 5750, 5780, 5788, 5808, 5809, 5811b, 5831, 5834, 5888, 5889

251. 17650-84-9 4H-1-Benzopyran-4-one, 3-[[6-O-(6-deoxy-α-L-mannopyranosyl)- β-D-glucopyranosyl]oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-

1309, 4249, 5811b

252. 30311-61-6 4H-1-Benzopyran-4-one, 3-[[6-O-(6-deoxy-α-L-mannopyranosyl)- β-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)- 7-(β-D-glucopyranosyloxy)-5-hydroxy-{rutin-7-glucoside}

2023, 4147, 5777, 5811b, 5888

253. 34336-18-0 4H-1-Benzopyran-4-one, 3-[[6-O-(6-deoxy-α-L-mannopyranosyl)- β-D-glucopyranosyl]oxy]-7-(β-D-glucopyranosyloxy)- 5-hydroxy-2-(4-hydroxyphenyl)-

4249, 5811b

254. 29859-91-4 4H-1-Benzopyran-4-one, 3-[[O-(6-deoxy-L-mannosyl)- D-galactosyl]oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-

255. 27554-19-4 4H-1-Benzopyran-4-one, 3-[[O-(6-deoxy-L-mannosyl)- D-glucosyl]oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-

1309, 4249

256. 58934-57-9 4H-1-Benzopyran-4-one, 3-[[O-(6-deoxymannosyl)glucosyl]oxy]- 7-(β-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-

257. 4H-1-Benzopyran-4-one, 3-(β-D-glucopyranosyloxy)-5, 7-dihydroxy2-(4-hydroxyphenyl)- {4a,5,7-trihydroxyflavone, 3-glucoside}

4147, 5888

258. 4H-1-Benzopyran-4-one, 7-(β-D-rhamnoglucopyranosyloxy)-3, 5-dimethyl5-hydroxy-2-(3,4-dihydroxyphenyl)- {3a,4a,5-trihydroxy-3,5-dimethylflavone, 7-rhamnoglucoside}

4147, 5888

259. 4H-1-Benzopyran-4-one, 3-(β-D-rhamnoglucopyranosyloxy)- 5,7-dihydroxy-2-(4-hydroxyphenyl)- {4a,5,7-trihydroxyflavone, 3-rhamnoglucoside}

3095a, 4372, 5888

260. 828-82-0 4H-1-Benzopyran-4-one, 3-ethyl-568b, 4249

261. 520-34-3 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)- {diosmetin}

120, 4249, 4959

262. 4382-17-6 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)- 3-methoxy-

3797, 4249

263. 4H-1-Benzopyran-4-one, hydroxy-1586, 2767, 4249

264. 38445-24-8 4H-1-Benzopyran-4-one, 6-hydroxy-1586, 2767

(continued)

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

265. 10236-47-2 4H-1-Benzopyran-4-one, 7-[[2-O-(6-deoxy-α-L-mannopyranosyl)- β-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy2-(4-hydroxyphenyl)-, (S)- {naringin}

970, 1305b, 3797, 3974a, 4249

266. 4H-1-Benzopyran-4-one, 2-phenyl-, 3′,4′,5,5′,7-pentahydroxy3-[[O-(6-deoxymannosyl)-D-glucosyl]oxy]-

2023, 4249

267. 4H-1-Benzopyran-4-one, 2-phenyl-, 3′,4′,5,7-tetrahydroxy3-[[O-(6-deoxymannosyl)-D-glucosyl]oxy]-

268. 5H-1-Benzopyran-7-one, 2,3,6,7,8,8a-hexahydro-2,5,5,8a-tetramethyl-568b, 4249 269. 7H-1-Benzopyran-7-one, 2,4a,5,6,8,8a-hexahydro-2,5,5,8a-tetramethyl-404, 3547, 4249 270. 20194-67-6 7H-1-Benzopyran-7-one, 2,3,5,6,8,8a-hexahydro-2,5,5,8a-tetramethyl-

{1,5,5,9-tetramethyl-10-oxabicyclo[4.4.0]dec-6-en-3-one}

O O 1

297, 568b, 2767, 2769, 3557, 4249, 5811b

568b, 937, 943, 1063-1066, 1068-1074, 1149, 1156, 1254, 1256, 1590a, 2338, 2339b, 2386, 2389, 2544, 2611, 3218, 3543, 3545, 3546, 3550, 3560, 3561, 4048, 4090, 4098a, 4249, 5811b

271. 52811-22-0 7H-1-Benzopyran-7-one, 2,3,5,6,8,8a-hexahydro-5,5,8a-trimethyl-5811, 5811a, 5811b 5811, 5811a, 5811b 272. 5835-18-7 7H-1-Benzopyran-7-one, octahydro-2,5,5,8a-tetramethyl-

{7-chromanone, hexahydro-2,5,5,8a-tetramethyl-}

O O 1

568b, 1586, 2570, 2767, 2769

568b, 943, 1063-1066, 1068-1074, 1149, 1156, 1254, 1256, 1590a, 2282, 2338, 2339b, 2386, 2917a, 3205, 3218, 3223, 3545, 3550, 4090, 4098a, 5811b

273. 83-79-4 Benzopyrano[3,4-b]furo[2,3-h][1]benzopyran-6(6aH)-one, 1,2,12,12a-tetrahydro-8,9-dimethoxy-2-(1-methylethenyl)-, [2R-(2α,6aα,12aα)]- {Rotenone®}

OCH3

H3C

O O

CH2

3633, 3634, 21A14, 21A49

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

274. 528-58-5 1-Benzopyrylium, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-, chloride 4249, 4681

275. 22688-80-8 1-Benzopyrylium, 2-(3,4-dihydroxyphenyl)- 3-[(2-O-β-D-glucopyranosyl-D-glucopyranosyl)oxy]- 5,7-dihydroxy-, chloride

4249, 4681, 4710

276. 528-53-0 1-Benzopyrylium, 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-, chloride

O+

Cl-

2855a, 4249, 4681

277. 18719-76-1 1-Benzopyrylium, 3-[[6-O-(6-deoxy-α-L-mannopyranosyl)- β-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)- 5,7-dihydroxy-, chloride

928b, 4249, 4710

278. 33978-17-5 1-Benzopyrylium, 3-[[6-O-(6-deoxy-α-L-mannopyranosyl)- β-D-glucopyranosyl]oxy]-5,7-dihydroxy2-(4-hydroxyphenyl)-, chloride

4249, 4681

279. 27548-56-7 3-Benzoxepin-7-methanol, 5a,6,7,8,9,9a-hexahydro-α,α,5,9a-tetramethyl-, (5aα,7α,9aα)-(-)-

4249, 5811b

280. 102488-10-8 2,2′-Bifuran, 2,3,4,5-tetrahydro-2,5′-dimethyl-5-(1-methylethenyl)- 5811, 5811b 281. 53093-94-0 2,2′-Bifuran, 2,3,4,5-tetrahydro-2,5′-dimethyl-5-(1-methylethenyl)-, (Z)- (±)- 52, 4249 282. 53093-95-1 2,2′-Bifuran, 2,3,4,5-tetrahydro-2,5′-dimethyl-5-(1-methylethenyl)-, (E)- (±)- 52, 4249 283. 53093-96-2 2,2′-Bifuran, 2,3,4,5-tetrahydro-2,5′-dimethyl-5-(1-methylethyl)-, (Z)- (±)- 52, 404 284. 53093-97-3 2,2′-Bifuran, 2,3,4,5-tetrahydro-2,5′-dimethyl-5-(1-methylethyl)-, (E)- (±)- 52, 404 285. Butanal, 4-(2-hydroxyethoxy)-

HO-CH2CH2-O-(CH2)3-CH═O 3553, 4249

286. 121-75-5 Butanedioic acid, [(dimethoxyphosphinothioyl)thio]-, diethyl ester {Malathion®}

(H3CO)2 P S | HC-COO-C2H5 | H2C-COO-C2H5

— —

1618, 1619, 1884, 3634, 4249, 5811b, 21A19

1219b, 1219c, 1618, 1884, 2058a, 2650b, 3633, 3634, 3767a, 3973, 4249, 4271a, 21A19

287. 1438-90-0 1,2-Butanedione, 1-(2-furanyl)- 568b, 4249

288. 1-Butanol, 2-ethoxy-2339a

289. 91599-03-0 1-Butanol, 4-[(7-β-D-glucopyranosyl-7H-purin-6-yl)amino]-2-methyl-4249 290. 155728-85-1 2-Butanol, 1-(4-bromophenoxy)-3-[(phenylmethyl)amino]-, (R*,R*)- 4249

(continued)

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

291. 43121-43-3 2-Butanone, 1-(4-chlorophenoxy)-3, 3-dimethyl-1-(1,2,4-triazol-1-yl)- {Triadimefon®}

292. 699-17-2 2-Butanone, 4-(2-furanyl)- 5811, 5811a, 5811b 5811b

293. 104-20-1 2-Butanone, 4-(4-methoxyphenyl)- 172a, 174b, 1053, 3266

294. 158815-72-6 2-Butanone, 4-[3,6-dihydro-6-hydroxy-6-methyl-3-(1-methylethyl)- 1,2-dioxin-3-yl]-, (E)-

4249, 5811b

295. 158815-73-7 2-Butanone, 4-[3,6-dihydro-6-hydroxy-6-methyl-3-(1-methylethyl)- 1,2-dioxin-3-yl]-, (Z)-

4249, 5811b

296. 160115-51-5 2-Butanone, 4-[3,6-dihydro-6-hydroxy-6-methyl-3-(1-methylethyl)- 1,2-dioxin-3-yl]-, (E)- (+)-

297. 160115-52-6 2-Butanone, 4-[3,6-dihydro-6-hydroxy-6-methyl-3-(1-methylethyl)- 1,2-dioxin-3-yl]-, (Z)- (-)-

298. 2-Butanone, 4-[5,6-dihydro -3-methyl-6-(1-methylethyl)-pyran-2-yl]- 3547, 4249

299. 13679-56-6 2-Butanone, 4-(5-methyl-2-furanyl)- 2570, 4249 3547, 4249

300. 2-Butanone, 4-(2-methyl-5-(1-methylethyl)-2-furanyl)- 3545

301. 2-Butanone, 4-(2-methyl-6-(1-methylethyl)-2-tetrahydropyranyl)- 404, 3547, 4249

302. 2-Butanone, 4-(4,5-dihydro-3-methylene-6-dimethylmethylene2-pyranyl)-

CH2

CH3C

CH3

CH2CH2-CO-CH3O

303. 7786-34-7 2-Butenoic acid, 3[(dimethoxyphosphinyl)oxy]-, methyl ester {Mevinphos®; Phosdrin®}

H3CO O

CH3

COOCH3

1219, 2058a, 3379, 3379a, 3380, 3633, 4271a

304. 72074-11-4 2-Buten-1-ol, 3-(dodecahydro-3a,6,6,9a-tetramethylnaphtho[2,1-b] furan-2-yl)-, [2S-[2α(E),3aα,5aβ,9aα,9bβ]]-

305. 87584-34-7 2-Buten-1-ol, 3-(dodecahydro-3a,6,6,9a-tetramethylnaphtho[2,1-b] furan-2-yl)-, [2R-[2α(E),3aβ,5aα,9aβ,9bα]]-

4249, 5811b

306. 62512-25-8 2-Buten-1-one, 1-[4-(β-D-glucopyranosyloxy)-2,6,6-trimethyl1-cyclohexen-1-yl]-

4249, 4715

307. 160550-77-6 2-Buten-1-one, 1-[4-(β-D-glucopyranosyloxy)-2,6,6-trimethyl1-cyclohexen-1-yl]-, [R-(E)]-

4249, 4715

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

308. 50281-40-8 3-Buten-2-one, 4-[4-(acetyloxy)-2,2,6-trimethyl7-oxabicyclo[4.1.0]hept-1-yl]-, [1R-[1α(E),4β,6α]]-

H3C CH3

CH3

H3C-COO

1, 4249, 4573

309. 50281-41-9 3-Buten-2-one, 4-[4-(acetyloxy)-2,2,6-trimethyl7-oxabicyclo[4.1.0]hept-1-yl]-, [1S-[1α(E),4α,6α]]-

310. 36340-49-5 3-Buten-2-one, 4-(1,2-epoxy-2,6,6-trimethyl-cyclohexyl)-, (E)- 5811, 5811b

311. 623-15-4 3-Buten-2-one, 4-(2-furanyl)- 568b, 1238, 1587, 3266, 4249, 5811b

568b, 1053, 3266, 3893, 4249

312. 81540-27-4 3-Buten-2-one, 4-(2-furanyl)-3-methyl-568b, 4249 568b, 4249

313. 50281-42-0 3-Buten-2-one, 4-(4-hydroxy-2,2,6-trimethyl7-oxabicyclo[4.1.0]hept-1-yl)-, [1S-[1α(E),4α,6α]]-

O CH3H3C

CH3

1, 1156, 3547, 4090, 4249, 4780, 5811b

314. 61116-99-2 3-Buten-2-one, 4-(4-hydroxy-2,2,6-trimethyl7-oxabicyclo[4.1.0]hept-1-yl)-, [1R-[1α(E),4β,6α]]-

O CH3H3C

CH3

1, 1156, 2338, 4090, 4249, 4780

315. 23120-57-2 3-Buten-2-one, 4-(5-methyl-2-furanyl)- 568b, 1587, 4249, 5811b

316. 66434-99-9 3-Buten-2-one, 4-(5-methyl-2-furanyl)-, (E)- 3547, 4249

317. 23267-57-4 3-Buten-2-one, 4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl)-

O H3C CH3

CH3

937, 2339b, 2386, 2544, 2917a, 4249, 5811b

318. 14660-91-4 β,β-Carotene, 6,7-didehydro-5′,6′-epoxy-5,5′,6,6′-tetrahydro3,3′,5-trihydroxy-, (3S,3′S,5R,5′R,6R,6′S,9′-cis)- {neoxanthin}

943, 2338, 2339a, 3973, 5811b

(continued)

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

319. 30743-41-0 β,β-Carotene, 6,7-didehydro-5′,6′-epoxy-5,5′,6,6′-tetrahydro-3,3′, 5-trihydroxy-, (3S,3′S,5R,5′R,6R,6′S)-

943, 2338, 2339a, 2939, 3973, 4249

320. 126-29-4 β,β-Carotene-3,3′-diol, 5,6:5′,6′-diepoxy-5,5′,6,6′-tetrahydro-, (3S,3′S,5R,5′R,6S,6′S)- {violaxanthin}

543a, 585, 830a, 832, 835, 838, 943, 971, 972, 1156, 2338, 2339b, 2939, 3194, 3218, 3797, 3973, 3974a, 4090, 5811b

321. 26927-07-1 β,β-Carotene-3,3′-diol, 5,6:5′,6′-diepoxy-5,5′,6,6′-tetrahydro-, (3S,3′S,5R,5′R,6S,6′S,9-cis)-

429c

322. 68831-78-7 β,β-Carotene-3,3′-diol, 5,6-epoxy-5,6-dihydro-, (3S,3′R,5R,6S,9-cis)- 429c, 5811b 323. 17539-43-4 β,ε-Carotene-3,3′-diol, 5,6-epoxy-5,6-dihydro-429c 324. 28368-08-3 β,ε-Carotene-3,3′-diol, 5,6-epoxy-5,6-dihydro-, (3S,3′R,5R,6S,6′R)- 429c 325. 512-29-8 β,ε-Carotene-3,3′-diol, 5,8-epoxy-5,8-dihydro-, (3S,3′R,5R,6′R,8R)-

{flavoxanthin}

2939, 3797, 3974a

326. 528-50-7 Cellobiose 3075, 3468, 5811b

327. 9004-34-6 Cellulose 5811b 120, 172, 248, 277, 337, 385, 385a, 420, 451, 535, 539, 601, 602, 629, 665, 722, 1053, 1063-1066, 1068-1074, 1077, 1228, 1289, 1329, 1330, 1333, 1352, 1878a, 1885, 1887, 1933a, 2014, 2042, 2044, 2046, 2070, 2079, 2154, 2195, 2270, 2283, 2338, 2356, 2454, 2529, 2543, 2545, 2761, 2762, 2764-2766, 2850, 2913, 2919, 2939, 3029, 3059, 3087, 3192,

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

Cellulose (cont.) 3264, 3266, 3305, 3371, 3372, 3393, 3395, 3401, 3402, 3404, 3405, 3409, 3430, 3449, 3450, 3462, 3468, 3551, 3665a, 3702, 3797, 3871, 3973, 3974a, 3975, 3976, 4104, 4151, 4249, 4261, 4262, 4418, 4999, 5079, 5189, 5344, 5811b, 5841

328. Cellulose, labeled with 14C {cellulose-14C}

2764, 4249

329. 9000-11-7 Cellulose, carboxymethyl ether 172b, 2086a, 4249, 4465

330. 9004-57-3 Cellulose, ethyl ether 429b, 4249

331. 9004-67-5 Cellulose, methyl ether 429b, 4249

332. 483-17-0 Cephalin

H3CO

H3CO N

C2H5 H N

OCH3

5079, 5375

333. 617-12-9 1,5-Cyclohexadiene-1-carboxylic acid, 3-[(1-carboxyethenyl)oxy]- 4-hydroxy-, (3R-E)- {chorismic acid}

COOH

HOOC

429b, 4249, 4476

(continued)

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

334. 303-98-0 2,5-Cyclohexadiene-1,4-dione, 2,3-dimethoxy5-(3,7,11,15,19,23,27,31,35,39-decamethyl2,6,10,14,18,22,26,30,34,38-tetracontadecenyl)- 6-methyl-{ubiquinone-10}

( )H3CO

1209, 1858

335. 606-06-4 2,5-Cyclohexadiene-1,4-dione, 2-(3,7-dimethyl-2,6-octadienyl)- 5,6-dimethoxy-3-methyl-, (E)-

1858, 4249

336. 2,5-Cyclohexadiene-1,4-dione, 2-methoxy-1586

337. 933-40-4 Cyclohexane, 1.1-dimethoxy-568b, 4249

338. 18349-16-1 Cyclohexane, 1.1-dimethoxy-3-methyl-568b, 4249

339. 18349-20-7 Cyclohexane, 1.1-dimethoxy-4-methyl-568b, 4249

340. 29887-60-3 Cyclohexane, 1,2-dimethoxy-, (E)- 2917a

341. 1899-29-2 Cyclohexanecarboxylic acid, 1,3,4-trihydroxy5-[[3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]oxy]-, (1α,3α,4α,5β)- {3-O-feruloylquinic acid}

OCH3

OHHO

OH HOOC

3797, 3973, 3974a, 4249, 4402, 4913, 5811b

27044-07-1

Also listed as cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, monoester with 3-(4-hydroxy-3-methoxyphenyl)- 2-propenoic acid, (1α,3α,4α,5β)-

342. 62512-22-5 2-Cyclohexen-1-one, 4-[3-(β-D-glucopyranosyloxy)-1-butenyl]- 3,5,5-trimethyl-

4249, 4715, 5811b

343. 77699-19-5 2-Cyclohexen-1-one, 4-[3-(β-D-glucopyranosyloxy)-1-butenyl]- 3,5,5-trimethyl-, [R-[R*,R*-(E)]]-

4249, 4715

344. 159813-37-3 2-Cyclohexen-1-one, 4-[3-(β-D-glucopyranosyloxy)-1-butenyl]- 3,5,5-trimethyl-, [4R-[4R*(1E,3S*)]]-

4249, 4715

345. 54835-70-0 2-Cyclohexen-1-one, 4-[3-(β-D-glucopyranosyloxy)-1-butenyl]- 4-hydroxy-3,5,5-trimethyl-, [R-[R*,S*-(E)]]-

321c, 1361, 4249, 4713

346. 62512-23-6 2-Cyclohexen-1-one, 4-[3-(β-D-glucopyranosyloxy)butyl]-3,5,5-trimethyl-4249, 4715, 5811b

347. 91048-13-4 2-Cyclohexen-1-one, 4-[3-(β-D-glucopyranosyloxy)butylidene]- 3,5,5-trimethyl-

4249, 4715

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

348. Cyclopenta[b]furan, 3-acetyl-4-pentyl-

COCH3C5H11

3553, 4249 404

349. Cyclopenta[b]furan-6-one, 4,5-dihydro-2-methyl-

CH3

3553, 4249 404

350. 1162-65-8 Cyclopenta[c]furo[3′,2′:4,5]furo[2,3-h][1]benzopyran1,11-dione, 2,3,6a,9a-tetrahydro-4-methoxy-, (6aR-cis)- {aflatoxin B1}

OCH3

O O

158a, 2024, 2484, 3721, 3970, 3986 [added aflatoxin B1 not transferred intact to smoke]

158a, 2024, 2484, 3721, 3970, 3975 [not found in tobacco]

351. 7220-81-7 Cyclopenta[c]furo[3′,2′:4,5]furo[2,3-h][1]benzopyran1,11-dione,2,3,6a,8,9,9a-hexahydro4-methoxy-, (6aR-cis)- {aflatoxin B2}

4039b, 4254, 4754

352. 78210-65-8 2-Cyclopenten-1-one, 2-(2-furanyl)- 568b, 1587, 4249, 5811b

353. 22323-97-3 2-Cyclopenten-1-one, 2-methoxy-5811, 5811a, 5811b 3404, 4249

354. 14189-85-6 2-Cyclopenten-1-one, 2-methoxy-3-methyl-1371, 2543, 2773, 2775, 3410, 4249

355. 2-Cyclopenten-1-one, 3-(2-furanyl)- 2543, 2773, 2775, 4249

356. 52315-07-8 Cyclopropanecarboxylic acid, 3-(2,2-dichloroethenyl)- 2,2-dimethyl-,cyano(3-phenoxyphenyl)methyl ester {Cypermethrin®}

O O

CN O

H3C CH3

21A19 904, 1219b, 1219c, 3188a, 3585e, 3633, 4249, 4271a, 5568, 21A19

357. 67375-30-8 Cyclopropanecarboxylic acid, 3-(2,2-dichloroethenyl)- 2,2-dimethyl-,cyano(3-phenoxyphenyl)methyl ester {α-Cypermethrin}

21A19 3633, 21A19

(continued)

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

358. 52918-63-5 Cyclopropanecarboxylic acid, 2,2-dimethyl3-(2,2-dibromoethenyl)-, cyano(3-phenoxyphenyl)methyl ester {Deltamethrin®}

21A19 904, 1219b, 1219c, 3585e, 3633, 4271a, 21A19

359. 52645-53-1 Cyclopropanecarboxylic acid, 2,2-dimethyl3-dichloroethenyl-, (3-phenoxyphenyl)methyl ester {Permethrin®; Spartan®}

Cl H3C CH3

904, 1219a, 1219b, 1219c, 2346, 2892a, 3188a, 3585e, 3633

360. 68359-37-5 Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2,2-dichloroethenyl)-, cyano(4-fluoro-3-phenoxyphenyl)methyl ester {Cyfluthrin®}

Cl H3C CH3

904, 3633

361. 65-46-3 Cytidine {2(1H)-pyrimidinone, 4-amino-1-β-D-ribofuranosyl-}

NH2

OH OH HH

H H

429b, 4249, 4477, 4554a

362. 65-47-4 Cytidine 5′-(tetrahydrogen triphosphate) 429b, 4249, 4474, 4505

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

363. 63-37-6 5′-Cytidylic acid

OH OH

NH2

429b, 4249, 4299, 4774

364. 262-12-4 Dibenzo[b,e][1,4]dioxin

1217, 2490, 2491, 3265, 3300, 3715

365. Dibenzo[b,e][1,4]dioxin, polychloro-854, 4249

366. 35822-46-9 Dibenzo[b,e][1,4]dioxin, 1,2,3,4,6,7,8-heptachloro-177, 1217, 2160, 2391, 2490, 2491, 3265, 3300, 4249

2160, 4249

367. 58200-70-7 Dibenzo[b,e][1,4]dioxin, 1,2,3,4,6,7,9-heptachloro-177, 4249

368. 39227-28-6 Dibenzo[b,e][1,4]dioxin, 1,2,3,4,7,8-hexachloro-177, 1217, 2391, 2490, 2491, 3265, 3300, 4249

369. 57653-85-7 Dibenzo[b,e][1,4]dioxin, 1,2,3,6,7,8-hexachloro-177, 1217, 2391, 2490, 2491, 3265, 3300, 4249

370. 19408-74-3 Dibenzo[b,e][1,4]dioxin, 1,2,3,7,8,9-hexachloro-177, 1217, 2391, 2490, 2491, 3265, 3300, 4249

371. 40321-76-4 Dibenzo[b,e][1,4]dioxin, 1,2,3,7,8-pentachloro-177, 1217, 2391, 2490, 2491, 3265, 3300, 4249

372. 1746-01-6 Dibenzo[b,e][1,4]dioxin, 2,3,7,8-tetrachloro-177, 1217, 2490, 2491, 3265, 3300, 3685, 4249, 5869a

933, 4249

373. 37871-00-4 Dibenzo[b,e][1,4]dioxin, heptachloro-1217, 2391, 2490, 2491, 3265, 3300, 4249, 5811b

374. 34465-46-8 Dibenzo[b,e][1,4]dioxin, hexachloro-1217, 2391, 2490, 2491, 3265, 3300, 4249, 5811b

375. 3268-87-9 Dibenzo[b,e][1,4]dioxin, octachloro-177, 1217, 2391, 2490, 2491, 2897, 3300, 4249, 5811b

376. 36088-22-9 Dibenzo[b,e][1,4]dioxin, pentachloro-1217, 2391, 2490, 2491, 3265, 3300

377. 41903-57-5 Dibenzo[b,e][1,4]dioxin, tetrachloro-1217, 2391, 2490, 2491, 3265, 3300, 4249, 5811b

(continued)

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

378. 132-64-9 Dibenzofuran {2,2′-biphenylene oxide}

104, 568b, 1371, 1375a, 1377, 1649, 1712, 1748, 2510, 2543, 2570, 2596a, 2731, 2735, 2767, 2799a, 3410, 3500, 3514, 3557, 3619, 3620, 3741, 3758, 3759, 4248, 4249, 5811b

568b, 1248, 2094, 2339a, 3547, 4249, 5811b

1375a, 1377

379. 29062-95-1 Dibenzofuran, dimethyl-3619, 3620, 3557, 3758, 3759, 4249, 5811, 5811a, 5811b

380. 38998-75-3 Dibenzofuran, heptachloro-1217, 3265, 3300, 4249

381. 55684-94-1 Dibenzofuran, hexachloro-1217, 3265, 3300, 4249

382. 60826-62-2 Dibenzofuran, methyl-2731, 2735, 2799a, 3514, 3557, 3619, 3620, 3758, 3759, 4249, 4594, 5811b

383. 39001-02-0 Dibenzofuran, octachloro-1217, 3265, 3300, 4249

384. 30402-15-4 Dibenzofuran, pentachloro-1217, 3265, 3300, 4249

385. 30402-14-3 Dibenzofuran, tetrachloro-1217, 3265, 3300, 4249

386. Dibenzofuran, polychloro-{dioxins} 177, 854, 1217, 2490, 2491, 3265, 3300, 3715, 4249

387. 67562-39-4 Dibenzofuran, 1,2,3,4,6,7,8-heptachloro-177, 1217, 2160, 2391, 2490, 2491, 3265, 3300, 4249

388. 55673-89-7 Dibenzofuran, 1,2,3,4,7,8,9-heptachloro-177, 1217, 2391, 2490, 2491, 3265, 3300, 4249

389. 70648-26-9 Dibenzofuran, 1,2,3,4,7,8-hexachloro-177, 1217, 2391, 2490, 2491, 3265, 3300, 4249

390. 91538-84-0 Dibenzofuran, 1,2,3,4,7,9-hexachloro-177, 1217, 2391, 2490, 2491, 3265, 3300, 4249

391. 67517-48-0 Dibenzofuran, 1,2,3,4,8-pentachloro-177, 1217, 2391, 2490, 2491, 3265, 3300

392. 57117-44-9 Dibenzofuran, 1,2,3,6,7,8-hexachloro-177, 1217, 2391, 2490, 2491, 3265, 3300, 4249

393. 72918-21-9 Dibenzofuran, 1,2,3,7,8,9-hexachloro-177, 1217, 2391, 2490, 2491, 3265, 3300

394. 57117-41-6 Dibenzofuran, 1,2,3,7,8-pentachloro-177, 1217, 2391, 2490, 2491, 3265, 3300, 4249

395. 60851-34-5 Dibenzofuran, 2,3,4,6,7,8-hexachloro-1217, 2391, 2490, 2491, 3265, 3300, 4249

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

396. 57117-31-4 Dibenzofuran, 2,3,4,7,8-pentachloro-1217, 2391, 2490, 2491, 3265, 3300, 4249

397. 83704-32-9 Dibenzofuran, 2,3,4,8-tetrachloro-1217, 2391, 2490, 2491, 3265, 3300, 4249

398. 51207-31-9 Dibenzofuran, 2,3,7,8-tetrachloro-1217, 2391, 2490, 2491, 3265, 3300, 4249

399. 7320-50-5 Dibenzofuran, 1-methyl-104, 568b, 1748, 2510, 2731, 2735, 3514, 4249, 5811b

400. 7320-51-6 Dibenzofuran, 2-methyl-104, 1748, 2510, 2731, 2735, 4249, 5811b

401. 7320-52-7 Dibenzofuran, 3-methyl-568b, 1748, 2510, 2731, 2735, 3514, 4249, 5811b

402. 7320-53-8 Dibenzofuran, 4-methyl-104, 1748, 2510, 2731, 2735, 3514, 4249, 5811b

403. 3693-22-9 2-Dibenzofuranamine

NH2

1735, 4249

404. 4106-66-5 3-Dibenzofuranamine 568b, 642, 4249

405. 26894-49-5 6H-Dibenzo[b,d]pyran-6-one, 3,7(3,9 or 7,9)-dihydroxy9(7 or 3)-methoxy-1-methyl-

O O

OCH3

4249, 4756

406. 29752-43-0 6H-Dibenzo[b,d]pyran-6-one, 9-methoxy-4a-methyl-2,3,4,4atetrahydro-2,3,7-trihydroxy-(2α,3β,4aβ)-

4249, 4756

407. 5894-59-7 Digalacturonic acid 5811, 5811b

(continued)

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

408. 60-57-1 2,7:3,6-Dimethanonaphth[2,3-b]oxirene, 3,4,5,6,9,9-hexachloro1a,2,2a,3,6,6a,7,7a-octahydro-, (1aα,2β,2aα,3β,6β,6aα,7β,7aα)- {Dieldrin®}

518, 644, 1000, 1006, 2697, 21A19

518, 644, 1029, 1000, 1006, 1219, 1219a, 1219b, 1333, 1740, 2650a, 2650b, 2697, 3188a, 3633, 3767a, 3770, 3797, 3915, 3973, 3977, 4271a, 5811b, 21A19

409. 72-20-8 2,7:3,6-Dimethanonaphth[2,3-b]oxirene, 3,4,5,6,9,9-hexachloro1a,2,2a,3,6,6a,7,7a-octahydro-, (1aα,2β,2aβ,3α,6α,6aβ,7β,7aα)- {Endrin®}

415, 419, 518, 644, 1000, 1006, 1457, 1884, 2697, 3634, 4249, 21A19

415, 419, 518, 644, 1000, 1006, 1028, 1029, 1219, 1219a, 1333, 1457, 1740, 1884, 2318, 2389, 2544, 2650b, 2697, 2939, 3188a, 3633, 3634, 3637, 3767a, 3770, 3915, 3973, 3977, 4249, 4271a, 5811b, 21A19

410. 14816-18-3 3,5-Dioxa-6-aza-4-phosphaoct-6-ene-8-nitrile, 4-ethoxy-7-phenyl-, 4-sulfide

1492a

411. 117210-53-4 2,7-Dioxabicyclo[2.2.1]heptane, 1,3-dimethyl-3-(4-methyl3-pentenyl)-, endo-

429b, 5811b

412. 117305-90-5 2,7-Dioxabicyclo[2.2.1]heptane, 1,3-dimethyl-3-(4-methyl3-pentenyl)-, exo-

4249, 5811b

413. 117210-54-5 2,7-Dioxabicyclo[2.2.1]heptane-3-butanol, α,α,1,3-tetramethyl-

CH3

O O

CH3

(CH2)3-C

CH3

5811, 5811b

414. 121927-15-9 13,14-Dioxabicyclo[10.2.2]hexadec-6-ene-2,3,5-triol, 1,5-dimethyl-11-methylene-8-(1-methylethyl)-, [1R-(1R*,2S*,3R*,5S*)]

415. 52886-15-4 2,9-Dioxabicyclo[3.3.1]nonan-4-ol, 1,3,3-trimethyl-6-(1-methylethyl)- {two isomers reported}

3547, 5811b

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

416. 110053-63-9 3,8-Dioxabicyclo[3.3.0]octan-2-one, 6-hydroxy-

5811, 5811a, 5811b

417. 28401-39-0 6,8-Dioxabicyclo[3.2.1]octane, 1,5-dimethyl-{frontalin}

2339a

418. 58001-00-6 6,8-Dioxabicyclo[3.2.1]octane-7-methanol, 2-(1-methylethyl)-α,5-dimethyl-[1α,2β,5α,7α(R*)]

O H3C O

CH3

1149, 1149a

419. 58001-10-8 6,8-Dioxabicyclo[3.2.1]octane-7-methanol, 2-(1-methylethyl)- α,α,5-trimethyl-, (2-endo,7-exo)-(±)-

O H3C O

CH3

420. 52992-36-6 6,8-Dioxabicyclo[3.2.1]octane-7-methanol, 2-(1-methylethyl)- α,α,5-trimethyl-

4249, 5811b

421. 37112-31-5 6,8-Dioxabicyclo[3.2.1]oct-2-en-4-one, (1S)- {levoglucosenone}

O O

1350, 1354, 1375a, 1377, 2388, 2777, 5811b

3430, 5811b 1375a, 1377, 2387, 2388

422. 1,3-Dioxalane, 4-methyl-568b, 4249

423. 1,3-Dioxalane, 4-methyl-{isomer} 568b, 4249

(continued)

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

424. 5464-28-8 1,3-Dioxalane-4-methanol 568b, 4249

425. 100-79-8 1,3-Dioxalane-4-methanol, 2,2-dimethyl-

568b, 1375, 3553, 3557, 4249, 5811b

426. 96-49-1 1,3-Dioxalan-2-one {ethylene glycol carbonate}

568b, 1375, 1586, 1882, 2570, 2767, 3553, 3557, 4249, 5811b

427. 931-40-8 1,3-Dioxalan-2-one, 4-(hydroxymethyl)- {glycerol carbonate}

568b, 1371, 1375, 3255, 3553, 3557, 4249, 5811b

428. 108-32-7 1,3-Dioxalan-2-one, 4-methyl-{1,2-propylene glycol carbonate}

568b, 3553, 4249, 5811b 2389, 2544, 4249, 5811b9005-37-2

429. 505-22-6 1,3-Dioxane 568b, 4249

430. 86687-05-0 1,3-Dioxane, 5-hydroxy-568b, 4249

431. 123-91-1 1,4-Dioxane 568b, 4249

432. 16279-34-8 1,4-Dioxane, 2-methyl-1357, 4249

433. 26563-74-6 1,3-Dioxolane, 4-methyl-2-pentyl-, (Z)-

OH3C (CH2)4-CH3

434. 38419-69-1 6H-3,10b-Epoxy-1H-naphtho[2,1-b]pyran, decahydro3,4a,7,7,10a-pentamethyl-, [3S-(3α,4aβ,6aα,10aβ,10bα)]-

435. 534-15-6 Ethane, 1,1-dimethoxy-568b,4249

436. 104-66-5 Ethane, 1,2-diphenoxyC6H5-O-CH2CH2-OC6H5

2339a

437. 540-67-0 Ethane, methoxyC2H5-O-CH3

2950, 4249

438. 60-29-7 Ethane, 1,1′-oxybis-{ethyl ether} 1419, 1472, 4249, 4570a 984, 4249 439. 72-43-5 Ethane, 1,1,1-trichloro-2,2-bis(4-methoxyphenyl)- {Methoxychlor®}

3188a, 3663, 3770, 4249, 4271a

440. 534-82-7 1,2-Ethanediol, 1-(4-hydroxy-3-methoxyphenyl)- 4249

441. 30934-97-5 Ethanol, 2,2-dimethoxy-(H3C-O)2═CH-CH2-OH

3406, 4249, 5811b

442. 111-46-6 Ethanol, 2,2′-oxybis-{diethylene glycol} (HO-CH2CH2)2═O

43, 568b, 627, 1603, 2170, 2171, 2543, 2549, 2761, 2767, 2773, 2777, 2939, 3302, 3308, 3553, 4319, 5079, 5189, 5286, 5811b

568b, 627, 1241, 1296, 2188, 2195, 2246, 2788, 3264, 3605, 3689, 3797, 3974a, 4249, 5205, 5206, 5228, 5254, 5286, 5307, 5811b

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

443. 78-51-3 Ethanol, 2-butoxy-, phosphate (3:1) [H3C-(CH2)3-O-(CH2)2]3≡P═O

3553, 5811b

444. 112-27-6 Ethanol, 2,2′-(1,2-ethanediylbis(oxy))bis-{triethylene glycol} HO-(CH2)2-O-(CH2)2-O-(CH2)2-OH

174e, 331, 627, 974, 1371, 1603, 2761, 2762, 2939, 3302, 3797, 3835, 4249, 4319, 5811b

627, 1241, 1296, 2188, 2192, 2193, 2195, 2788, 2939, 3264, 3797, 3974a, 4249, 5811b, 5903

445. 111-21-7 Ethanol, 2,2′-[1,2-ethanediylbis(oxy)]bis-, diacetate 2762, 4249, 5811b 3593 446. 110-80-5 Ethanol, 2-ethoxy-

HO-CH2CH2-O-CH2CH3

2761, 2762, 2765, 2766, 2777, 4249, 4570a

2917a

447. 109-86-4 Ethanol, 2-methoxyHO-CH2CH2-O-CH3

3559 2385a, 3905, 4249

448. 112-60-7 Ethanol, 2,2′-[oxybis(2,1-ethanediyloxy)]bis-{tetraethylene glycol} HO-(CH2)2-O-(CH2)2-O-(CH2)2-O-(CH2)2-OH

449. 122-99-6 Ethanol, 2-phenoxyC6H5O-CH2CH2-OH

1256, 2339a, 4249

450. 1192-62-7 Ethanone, 1-(2-furanyl)- {2-acetylfuran}

O CO-CH3

37, 38, 339, 568b, 1140, 1215, 1238, 1338, 1339, 1365, 1371, 1378, 1419, 1427, 1586, 1590, 1958, 1960, 2337, 2387, 2506, 2507, 2543, 2545, 2570, 2628, 2629, 2636, 2731, 2735, 2761, 2762, 2765-2767, 2773, 2775, 3255, 3397, 3410, 3530, 3555, 3797, 4249, 4407, 4570a, 5034, 5811b

404, 568b, 937, 953, 984, 1590, 1590a, 2337, 2339a, 2386, 2389, 2544, 2917a, 3188, 3547, 3555, 3561, 4249, 5811b

1378, 2244, 2387, 2506, 2507, 3401, 3402, 3404

451. 19859-79-1 Ethanone, 1-(2-furanyl)-2-(acetyloxy)- 568b, 1375, 1375b, 1586, 2767, 3553, 3557, 5811b

452. 17678-19-2 Ethanone, 1-(2-furanyl)-2-hydroxy-

O CO-CH2OH

568b, 3553, 3557, 4249, 5811b

568b, 3797, 4249

3402, 3404, 3405, 4249

453. 703-98-0 Ethanone, 1-(2-hydroxy-3-methoxyphenyl)- 1375, 1375b, 3712, 4249

454. 703-23-1 Ethanone, 1-(2-hydroxy-6-methoxyphenyl)- 2570, 3712

455. Ethanone, 1-[[3,4-dihydro-6-(1-methylethyl)- inden-4-yl]-pyran-2-yl]-

3547, 4249

456. 4478-63-1 Ethanone, 1-(3,3-dimethyloxiranyl)- {mesityl oxide epoxide}

(continued)

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

457. 66611-15-2 Ethanone, 1-(3-benzofuranyl)- 568b, 1587, 4249, 5811b

458. 14313-09-8 Ethanone, 1-(3-furanyl)- 2767, 2769, 4249

459. 3420-59-5 Ethanone, 1-(3-hydroxy-2-furanyl)- {isomaltol}

2917a

460. Ethanone, 1-(3-hydroxy-2-methoxyphenyl)- 1360, 1375a 1360, 1375a

461. 6100-74-9 Ethanone, 1-(3-hydroxy-4-methoxyphenyl)- 1375, 1375b, 1586, 1884, 2767, 2769, 3557, 3712, 4249

462. 586-37-8 Ethanone, 1-(3-methoxyphenyl)- 796, 1626, 2939, 4249

463. 1676-63-7 Ethanone, 1-(4-ethoxyphenyl)- 2487

464. 493-33-4 Ethanone, 1-(4-hydroxy-2-methoxyphenyl)- 1360, 2327c, 2761, 2762, 3712, 4249

465. 2478-38-8 Ethanone, 1-(4-hydroxy-3,5-dimethoxyphenyl)- 3712 404, 3430, 5811b

466. 498-02-2 Ethanone, 1-(4-hydroxy-3-methoxyphenyl)- {acetovanillone}

568b, 1360, 1364, 1375, 1375a, 1375b, 1586, 1884, 2327c, 2765-2767, 2769, 2773, 3557, 3712, 4249, 5811b

404, 568b, 938, 2917a, 3430, 3767a, 4249

1360, 1375a

467. 100-06-1 Ethanone, 1-(4-methoxyphenyl)- {acetanisole}

336, 616, 1626, 2939, 3224, 3266, 4249, 5811b

172a, 174b, 336, 1053, 2389, 2544, 3266, 3370, 4249

468. 1193-79-9 Ethanone, 1-(5-methyl-2-furanyl)- {2-acetyl-5-methylfuran}

568b, 1427, 1586, 2337, 2570, 2731, 2735, 2767, 2775, 3553, 3555, 3557, 4249, 4570a, 5811b

404, 568b, 965, 1053, 1662, 2337, 2339a, 2386, 2389, 2544, 3188, 3205, 3219, 3266, 3543, 3547, 3555, 3560, 3561, 3905, 4249, 5811b

469. Ethanone, 1-(5-methyl-2-furanyl)-2-hydroxy-═Furan, 2-(1-oxo-2-hydroxyethyl)-5-methy-

568b, 4249

470. 25154-45-4 Ethanone, 1-(furanyl)- 3404, 4249, 5811b

471. 71278-10-9 Ethanone, 1-(methyl-2-furanyl)- 1427, 4249

472. 74430-25-4 Ethanone, 1-(methylfuranyl)- 4249 5811b

473. 25252-64-6 Ethanone, 1-(tetrahydro-2-furanyl)- 4249

474. 121198-50-3 Ethanone, 1-(tetrahydrofuranyl)- 2387 5811b 2387

475. 13678-73-4 Ethanone, 1-[1-(2-furanylmethyl)-1H-pyrrol-2-yl]- 404, 568b, 3547, 3555, 4249

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

476. 51297-35-9 Ethanone, 1-[3-(1-ethyl-2-methylpropyl)oxiranyl]- 4249

477. 120056-06-6 Ethanone, 1-[3-(decahydro-2-hydroxy2,5,5,8a-tetramethyl-1-naphthalenyl)oxiranyl]-, [1S-[1α(2S*,3R*),2β,4a]]

4249, 5811b

478. 55087-82-6 Ethanone, 1-[5-(hydroxymethyl)-2-furanyl]- 568b, 1586, 2767, 3553, 3557, 4249, 5811b

479. 52812-41-6 Ethanone, 1-[5-methyl-2-(1-methylethyl)- 6,8-dioxabicyclo[3.2.1]oct-7-yl]-

O H3C O

CH3

404, 940, 942, 3546, 3547, 3555, 3561, 4249, 5811, 5811b

102518-81-0

480. 57934-85-7 102518-82-1

Ethanone, 1-[5-methyl-2-(1-methylethyl)- 6,8-dioxabicyclo[3.2.1]oct-7-yl]-, (exo,exo)-(±)-

4249, 4573, 5811, 5811b

481. 29732-48-7 Flavylium, 3-[[O-(6-deoxymannosyl)glucosyl]oxy]- 3′,4′,5,5′,7-pentahydroxy-, chloride

O-Gl-DeM

OH O +

Cl-

4249, 4527, 4710

482. Flavylium, 3-[[O-(6-deoxymannosyl)-D-glucosyl]oxy]- 3′,4′,5,7-tetrahydroxy-, chloride

4249, 4527, 4644

483. 72693-10-8 Formamide, N-(2-furanylmethyl)- 568b, 1587, 4249, 5811b

484. 9037-90-5 D-Fructan 429b, 4249, 4806

485. 10247-46-8 D-Fructofuranose 429b, 3333a, 4923

486. 71385-82-5 β-D-Fructofuranose, 1-deoxy-1-[2-(3-pyridinyl)-1-pyrrolidinyl]-, (S)- 2155, 4249 487. 79082-92-1 β-D-Fructofuranose, 2,6-bis(dihydrogen phosphate) 429b, 4249

(continued)

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

488. 57-48-7 D-Fructose {levulose}

1089a, 1352, 1360, 1361, 1375a, 1887a, 1944, 2079, 2145, 2321, 2524a, 2761, 2762, 2765, 2766, 2777, 2939, 3266, 3300, 3302, 3555, 3797, 4249, 5580, 5811b

71, 120, 321b, 480, 840, 933, 1053, 1063-1066, 1068-1074, 1128a, 1141, 1142, 1289, 1352, 1361, 1435a, 1916, 1971, 2070, 2270, 2283, 2313a, 2337, 2338, 2381, 2532, 2818, 2911c, 2939, 3059, 3075, 3266, 3305, 3409, 3461, 3462, 3551, 3555, 3580, 3667, 3797, 3871, 3913, 3973, 3974a, 3974b, 4159, 4249, 4275, 4411, 5079, 5105, 5108, 5109, 5114, 5189, 5344, 5387, 5449, 5562, 5652, 5748, 5768, 5811b, 5819

1360, 1375a

489. 51767-72-7 D-Fructose, labeled with 13C {D-Fructose-13C} 976a, 4249, 4720

490. D-Fructose, labeled with 14C {D-Fructose-14C} 5644

491. 29118-61-4 D-Fructose, 1-(2-carboxy-1-pyrrolidinyl)-1-deoxy-, (S)- 434, 10631066, 1068-1074, 1351, 2337, 2339b, 3555, 3639, 3923, 3973, 3974a, 4159, 4249, 5811b

492. 488-69-7 D-Fructose, 1,6-bis(dihydrogen phosphate) 429b, 4249, 4720

493. 70954-04-0 D-Fructose, 1-[(1-carboxy-2-hydroxypropyl)amino]-1-deoxy-, [R-(R*,S*)]- 434, 1351, 3555, 3973, 3974a

494. 34393-27-6 D-Fructose, 1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-deoxy-, (S)- 1351, 2337, 4362

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

495. 10003-63-1 D-Fructose, 1-[(3-carboxypropyl)amino]-1-deoxy-1351, 2337, 3639, 3923, 3973, 3974a, 5811b

496. 70906-15-9 D-Fructose, 1-deoxy-1-[2-(3-pyridinyl)-1-pyrrolidinyl]-, (S)- 4159, 4249

497. 643-13-0 D-Fructose, 6-(dihydrogen phosphate) 429b, 4249, 4670

498. 36119-15-0 D-Fructose, mono(dihydrogen phosphate) 429b, 4249, 4960

499. 2438-80-4 Fucose

3075, 5811b

500. 110-00-9 Furan

112, 199, 199, 299, 480, 568b, 605, 639, 722, 1063-1074, 1140, 1284, 13481352, 1374, 1375a, 1377, 1378, 14121414, 1416, 1418, 1419, 1449, 1586, 1589, 1634, 1740, 1741, 1743, 1744, 1842, 1875, 2002, 2003, 2063, 2079, 2270, 2293, 2310, 2313a, 2337, 2508, 2520, 2543, 2570, 2634, 2765, 2767, 2777, 2782, 2804, 2822, 2857, 2939, 2940, 2942, 2946, 3059, 3105, 3132, 3193, 3251, 3260, 3265, 3300, 3302, 3308, 3557, 3583, 3584, 3714, 3797, 3901, 4052, 4056, 4162, 4249, 4257, 4290, 4319, 5034, 5508, 5512, 5770, 5811b

5811b 1228, 1375a, 1377, 1378, 2244, 3401, 4052, 4056

501. Furan, C3-alkyl-{3 isomers detected} 3188

502. 64079-00-1 Furan, butyl-1157, 4249

(continued)

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

503. Furan, 2,3-diacetyl-5-methyl-

504. 28802-49-5 Furan, dimethyl-105, 156, 1215, 1412-1414, 1416, 1418, 1637, 2634, 2857, 3308, 3692, 3901, 4005-4007, 4104, 4249, 4319, 5034, 5811b

505. 31093-57-9 Furan, ethenyl-5811, 5811b

506. Furan, ethenyl-methyl-642, 4249

507. 27252-25-1 Furan, ethyl-1157, 4249

508. 12758-54-2 Furan, hexenyl-methyl-2735, 4249, 5811, 5811a

509. 27137-41-3 Furan, methyl-105, 167, 1140, 1215, 1284, 1352, 14121414, 1416, 1418, 1637, 1966, 2142, 2506, 2507, 2799a, 3255, 3308, 3897, 3901, 4249, 4360, 5034, 5811b

2506, 2507

510. 64079-01-2 Furan, pentyl-1157, 1587, 4249

511. 27252-26-2 Furan, propyl-1157, 4249

512. 109-99-9 Furan, tetrahydro-568b, 1140, 1374, 1375a, 1377, 1378, 1412-1414, 1416, 1418, 2782, 2804, 3302, 3308, 3557, 3797, 3901, 4249, 4319, 5034, 5811b

568b, 3561, 4249

1375a, 1377, 1378

513. 41239-48-9 Furan, tetrahydro-2,5-diethyl-568b, 4249

514. Furan, tetrahydro-2-methyl-2-(4-hydroxy-1-pentenyl)-

1156, 2389, 2544, 4090

515. 3208-40-0 Furan, tetrahydro-2-(3-phenylpropyl)- 1053, 3266

516. 13678-51-8 Furan, 2-(2-furanylmethyl)-5-methyl-568b, 2731, 2735, 4249, 5811b

517. 10504-11-7 Furan, 2-(2-methyl-1-propenyl)- 568b, 1587, 4249, 5811b

518. 4868-20-6 Furan, 2-(3-hexenyl)-5-methyl-, (Z)- 2731, 2735, 2767, 4249

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

519. 1197-40-6 Furan, 2,2′-methylenebis-2731, 2735, 3555, 5811b 4249, 4809 520. 110484-93-0 Furan, 2,2′-methylenebis(5-ethyl)- 4249 521. 13679-43-1 Furan, 2,2′-methylenebis(5-methyl)- 568b, 2735, 4249, 5811b 522. 1191-99-7 Furan, 2,3-dihydro-5811, 5811a

523. 121213-25-0 Furan, 2,3-dihydro-2-methoxy-4249 5811b

524. 1708-25-4 Furan, 2,3-dihydro-2-methyl-568b, 4249

525. 34314-83-5 Furan, 2,3-dihydro-4-methyl-3559 5811b

526. 14920-89-9 Furan, 2,3-dimethyl-157, 4249

527. 3710-43-8 Furan, 2,4-dimethyl-568b, 4249

528. 1708-29-8 Furan, 2,5-dihydro-1102a 5811b

529. 13314-90-4 Furan, 2,5-dihydro-2,5-bis(methylene)- 2731, 2735

530. 332-77-4 Furan, 2,5-dihydro-2,5-dimethoxy-568b, 4249

531. 13436-43-6 Furan, 2,5-dihydro-2-methoxy-4249 5811b

532. 1708-30-1 Furan, 2,5-dihydro-2-methyl-3559

533. 10504-06-0 Furan, 2,5-diethyl-984

534. 625-86-5 Furan, 2,5-dimethyl-111, 112, 199, 156, 157, 299, 314, 480, 568b, 605, 1063-1066, 1068-1074, 1140, 1153, 1154, 1313, 1348-1350, 1354, 1365, 1374, 1375a, 1377, 1419, 1586, 1589, 1634, 1947, 1975, 2002, 2003, 2079, 2091, 2270, 2293, 2310, 2337, 2543, 2545, 2570, 2765, 2767, 2777, 2782, 2799a, 2804, 2822, 3302, 3308, 3508, 3530, 3557, 3797, 3897, 4052, 4056, 4162, 4249, 4257, 4360, 5480a, 5770, 5811b

568b, 984, 2917a, 3561, 3973, 5811b

1228, 1354, 1375a, 1377, 2244, 3401, 4052, 4056

535. 110484-94-1 Furan, 2-[1-(5-ethyl-2-furanyl)ethyl]-5-methyl-

O O

H CH3C

CH3

C2H5

536. 4466-24-4 Furan, 2-butyl-568b, 3553, 4249 568b, 4249

(continued)

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

537. 1487-18-9 Furan, 2-ethenyl-314, 568b, 1422, 2545, 2777, 4249, 5034, 5770, 5811b

568b, 984, 4249 3401

538. 10504-13-9 Furan, 2-ethenyl-5-methyl-═furan, 5-ethenyl-2-methyl-314, 568b, 642, 2545, 4249, 5811, 5811b

539. 13679-86-2 Furan, 2-ethenyltetrahydro-2-methyl-5-(1-methylethenyl)- 2386, 4249

540. 3208-16-0 Furan, 2-ethyl-299, 314, 568b, 1063-1066, 10681074, 1365, 1371, 1587, 2570, 2773, 2777, 3410, 4407, 5811b

568b, 1550, 2917a, 4249

541. 1703-52-2 Furan, 2-ethyl-5-methyl-299, 568b, 1063-1066, 1068-1074, 1365, 1587, 2545, 3410, 4249, 5770, 5811b

542. 60858-07-3 Furan, 2-(3-hexenyl)-5-methyl-5811, 5811b

543. 534-22-5 Furan, 2-methyl-111, 112, 239, 299, 314, 480, 568b, 605, 1063-1066, 10681074, 1140, 1153, 1154, 1348-1351, 1354, 1374, 1375, 1375a, 1375b, 1377, 1378, 1416, 1419, 1437, 1449, 1495, 1586, 1589, 1632, 1634, 1875, 1947, 2002, 2003, 2063, 2079, 2091, 2270, 2293, 2310, 2543, 2545, 2559, 2559a, 2570, 2765, 2767, 2773, 2775, 2777, 2782, 2804, 2822, 2857, 2939, 2942, 3059, 3132, 3254, 3302, 3308, 3482, 3530, 3557, 3797, 4052, 4056, 4104, 4162, 4249, 4257, 4290, 4319, 5770, 5811b

568b, 984, 1550, 2339a, 3561, 3973, 4249, 5811b

1228, 1354, 1375a, 1377, 1378, 2244, 3401, 4052, 4056

544. Furan, 2-methyl-5 (1-methylethenyl)- 2339a

545. 96-47-9 Furan, 2-methyltetrahydro-568b, 2270, 2293, 2310, 3302, 4249

546. 3777-69-3 Furan, 2-pentyl-404, 1157, 1550, 2336, 2339a, 4249, 5811b

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

547. 17113-33-6 Furan, 2-phenyl-568b, 2570, 4249

548. 55484-04-3 Furan, 2-(4-pyridyl)- 4407, 4249

549. 42933-00-6 54869-11-3

Furan, 3-(4,8,12-trimethyltridecyl)- {phytofuran}

901, 4249 404, 901, 943, 1250, 1256, 1590a, 2386, 2917a, 3549, 3550, 4249, 5811b

550. 930-27-8 Furan, 3-methyl-299, 314, 348, 568b, 1063-1066, 10681074, 1365, 2545, 4249, 5770, 5811b

568b, 984, 1550, 4249, 5811b

551. 13423-15-9 Furan, 3-methyltetrahydro-568b, 4249 568b, 4249

552. 13679-41-9 Furan, 3-phenyl-568b, 4249 568b, 937, 2339a, 4249

553. 10504-04-8 Furan, 2,3,5-trimethyl-5770

554. 2745-26-8 2-Furanacetic acid 568b,1063-1066, 1068-1074, 1375a, 1377, 3553, 4249

1375a, 1377

555. 4915-21-3 2-Furanacetic acid, ethyl ester 568b, 4249

556. 617-90-3 2-Furancarbonitrile 568b, 2726, 2731, 2735, 2777, 4249

557. 13714-86-8 2-Furancarbonitrile, 5-methyl-2726, 2727, 2731, 2735, 2777, 3491, 4249, 5811b

558. 39276-09-0 Furancarboxaldehyde 3865b, 4249, 4553

559. 98-01-1 2-Furancarboxaldehyde {furfural; 2-furaldehyde}

O CHO

157, 172, 174a, 239, 270, 299, 314, 375, 376, 402, 564, 568b, 722, 775, 916, 924, 1039, 1099, 1140, 1215, 1238, 1239, 1338, 1339, 13481350, 1354, 1361, 1364, 1371, 1375, 1375a, 1375b, 1377, 1378, 1416, 1418, 1419, 1427, 1437, 1586, 1589, 1590, 1634, 1649, 1666, 1949, 1958, 1960, 1971, 2079, 2088, 2089, 2170, 2200, 2270, 2337, 2387, 2493, 2506, 2507, 2543, 2545, 2570, 2573-2375, 2591,

120, 404, 524, 568b, 965, 984, 1063-1066, 1068-1074, 1550, 1590, 1590a, 1949, 2079, 2337, 2339a, 2386, 2389, 2544, 2860a, 2917a, 2939, 3188, 3194, 3547, 3555, 3626, 3648, 3873, 3973, 3974a, 4202, 4249, 5073, 5079, 5132, 5234, 5303, 5811b

1228, 1354, 1375a, 1377, 1378, 2244, 2387, 2506, 2507, 3401, 3402, 3404

(continued)

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

2-Furancarboxaldehyde {furfural; 2-furaldehyde} (cont.)

2604, 2628, 2629, 2636, 2731, 2735, 2761, 2762, 27652767, 2773, 2775, 2777, 2799a, 2887, 2939, 3106, 3127, 3187, 3190, 3255, 3257, 3300, 3302, 3308, 3324, 3397, 3410, 3462, 3530, 3553, 3555, 3557, 3559, 3648, 3653, 3795, 3822, 3826, 3913, 3992, 4079, 4159, 4202, 4259, 4319, 4378, 4407, 5034, 5073, 5079, 5099, 5100, 5124, 5140, 5359, 5420, 5770, 5811b, 5835

560. 2-Furancarboxaldehyde, hydroxy-1375a, 1377 1375a, 1377

561. 25376-49-2 2-Furancarboxaldehyde, (hydroxymethyl)- 924, 2939, 4249

562. 26895-04-5 2-Furancarboxaldehyde, methyl-297, 2506, 2507, 2767, 4249, 5034, 5811b

2506 (0), 2507 (0), 3402, 3404

563. 33342-48-2 2-Furancarboxaldehyde, 3-methyl-568b, 1357, 4249

564. 32529-53-6 2-Furancarboxaldehyde, 5-acetyl-568b, 1140, 2570, 4249 568b, 2389, 2544, 3547, 4249, 5811b

565. 10551-58-3 2-Furancarboxaldehyde, 5-[(acetyloxy)methyl]- 5811b 404, 3557, 4249

566. 23074-10-4 2-Furancarboxaldehyde, 5-ethyl-5811, 5811a, 5811b

567. 67-47-0 2-Furancarboxaldehyde, 5-(hydroxymethyl)- 341, 568b, 722, 723, 924, 1063-1066, 1068-1074, 1350, 1354, 1360, 1364, 1365, 1371, 1375a, 1377, 1882, 1958, 1960, 2337, 2387, 2493, 2543, 2545, 2601a, 2761, 2762, 2765-2767, 2773, 2775, 2777, 2857, 2939, 3302, 3308, 3397, 3410, 3462, 3530, 3553, 3557, 3559, 4159, 4163, 4249, 4378, 4379, 4407, 5034, 5811b

120, 568b, 965, 984, 2337, 2389, 2544, 2722, 2860a, 2930, 2917a, 2939, 3194, 3430, 3547, 3549, 3797, 3973, 3974a, 4249, 5811b

1354, 1375a, 1360, 1375a, 1377, 2387, 3393, 3401, 3402, 3404, 3405

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

568. 21300-07-2 2-Furancarboxaldehyde, 5-methoxy-3823, 4249

569. 2-Furancarboxaldehyde, 5-(methoxy-?-methyl)- 833, 4249 3402, 3404,

570. 1917-64-2 2-Furancarboxaldehyde, 5-(methoxymethyl)- 3404, 4249, 5811b 3402, 3404

571. 620-02-0 2-Furancarboxaldehyde, 5-methyl-156, 157, 299, 568b, 722, 775, 1099, 1140, 1215, 1364, 1365, 1337, 1339, 1360, 1371, 1375, 1375a, 1375b, 1378, 1427, 1590, 1949, 1971, 2337, 2387, 2493, 2506, 2507, 2543, 2545, 2570, 2628, 2629, 2636, 2731, 2732, 2735, 2761, 2762, 2765-2767, 2773, 2775, 2777, 2857, 3302, 3397, 3410, 3530, 3553, 3555, 3557, 3648, 3795, 3797, 3826, 4104, 4159, 4249, 4407, 5073, 5811b

120, 404, 524, 568b, 965, 984, 1063-1066, 1068-1074, 1590, 1590a, 1949, 2337, 2386, 2389, 2544, 2860a, 2917a, 2939, 3188, 3430, 3543, 3547, 3555, 3560, 3561, 3648, 3797, 3974a, 4249, 5073, 5811b

1360, 1375a, 1378, 2387, 2506, 2507, 3401, 3402, 3404

572. 2-Furancarboxaldehyde, 5-(2-phenylethenyl)- 568b, 4249 568b, 4249

573. 498-60-2 3-Furancarboxaldehyde 299, 568b, 1063-1066, 1068-1074, 2506, 2507, 2545, 2731, 2735, 3255, 3559, 4249, 5811b

404, 568b, 4249, 5811b

2244, 2506, 2507, 3401, 3402, 3404

574. 29988-76-9 Furancarboxamide 2767, 3557 2337a

575. 609-38-1 2-Furancarboxamide 568b, 1586, 2787, 3553, 3557, 3559, 4249, 5811b

568b, 2336, 4249

576. 2-Furancarboxamide, N-ethyl-568b, 4249 568b, 4249

577. 61190-74-7 2-Furancarboxamide, N-(2-furanylmethyl)- 568b, 4249 568b, 4249

578. 26447-28-9 Furancarboxylic acid 689b, 5811b 3430, 5708

579. 1334-76-5 Furancarboxylic acid, methyl ester {methyl furoate} 5811, 5811a, 5811b

580. 88-14-2 2-Furancarboxylic acid {furoic acid} 568b, 1132, 1063-1066, 1068-1074, 1099, 1235, 1365, 1375, 1375a, 1375b, 1377, 1882, 2337, 2761, 2762, 2765-2767, 2777, 2939, 3053, 3059, 3060, 3061, 3255, 3302, 3308, 3394, 3410, 3496, 3553, 3557, 4159, 4249, 5811b

120, 568b, 965, 1999, 2014, 2337, 2338, 2337a, 2389, 2544, 2722, 2862a, 2863, 2939, 3053, 3060, 3973, 3974a, 4249, 5811b

1375a, 1377, 3393, 3402, 3404

(continued)

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

581. 61892-61-3 2-Furancarboxylic acid, 2-(acetyloxy)ethyl ester 568b, 1375a, 1377, 4249 568b, 1883, 4249

1375a, 1377

582. 614-99-3 2-Furancarboxylic acid, ethyl ester {ethyl 2-furoate} 1053, 3266

583. 3736-81-0 2-Furancarboxylic acid, 4-[(2,2-dichloroacetyl)-methylamino]phenyl ester

5811, 5811a, 5811b

584. 71278-16-5 2-Furancarboxylic acid, 3-hydroxy-1375a, 1377 1883, 4249 1375a, 1377

585. 6338-41-6 2-Furancarboxylic acid, 5-(hydroxymethyl)- 1089a, 1886m, 1887a, 2524a, 3741, 3743, 4249, 5811b

586. 1917-15-3 2-Furancarboxylic acid, 5-methyl-568b, 1075, 1882, 3394, 3553, 4249, 5811b

587. 611-13-2 2-Furancarboxylic acid, methyl ester {methyl 2-furoate} 568b, 1884, 3266, 4249, 5811b

568b, 984, 1053, 3266, 4249, 5811b

1334-76-5

588. 3885-29-8 2-Furancarboxylic acid, tetrahydro-5-oxo-, methyl ester 568b, 3553, 4249, 5811b

589. 488-93-7 3-Furancarboxylic acid 568b, 3553, 4249, 5811b

590. 636-44-2 3-Furancarboxylic acid, 2,5-dimethyl-91b, 5811b

591. 6947-94-0 3-Furancarboxylic acid, 2-methyl-91b, 5811b

592. 4412-96-8 3-Furancarboxylic acid, 3-methyl-3327a, 5811b

593. 21984-93-0 3-Furancarboxylic acid, 5-methyl-91b, 568b, 2767, 2777, 3553, 4249, 5811b

594. 13129-23-2 3-Furancarboxylic acid, methyl ester 2917a

595. 5204-91-1 3-Furancarboxylic acid, tetrahydro-5-oxo-, methyl ester 568b, 3553, 4249

596. 823-82-5 2,5-Furandicarboxaldehyde 568b, 1364, 3553, 4249, 5811b

568b, 3547, 4249

597. 61892-94-2 3,4-Furandiol, tetrahydro-3-methyl-3553, 5811b

598. 98-02-2 2-Furanmethanethiol

1053, 3266, 4249

599. 40795-25-3 Furanmethanol 1205a, 5034 5811b

600. 98-00-0 2-Furanmethanol {furfuryl alcohol}

O CH2OH

172, 568b, 1099, 1140, 1215, 1338, 1339, 1350, 1352, 1360, 1364, 1365, 1371, 1375, 1375a, 1375b, 1378, 1427, 1461, 1586, 1882, 1963, 2088, 2270, 2337, 2387, 2493, 2506, 2507, 2543, 2545, 2570, 2607, 2628, 2629, 2636, 2731, 2735, 2761, 2762, 2765-2767, 2773, 2775, 2777, 2857, 2939, 3059, 3255, 3302, 3308, 3397, 3410, 3553, 3555, 3557, 3559, 3648, 3795, 3797, 4104, 4159, 4249, 4319, 4407, 5811b

120, 404, 524, 543a, 568b, 937, 953, 984, 1063-1066, 1068-1074, 1590a, 1848, 2079, 2337, 2339a, 2386, 2389, 2544, 2607, 2649, 2861a, 2917a, 2939, 3059, 3547, 3549, 3550, 3555, 3648, 3797, 3905, 3973, 3974a, 4052, 4249, 5079, 5811b

1360, 1375a, 1378, 2244, 2387, 2506, 2507, 3401, 3402, 3404, 3405

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

601. 623-17-6 2-Furanmethanol, acetate 568b, 2337, 2731, 2735, 3555, 4249, 5811b

404, 568b, 2337, 3547, 4092, 4249

602. 2-Furanmethanol, 2,3-dihydro-5-methoxy-2775

603. 60047-17-8 2-Furanmethanol, 5-ethenyltetrahydro-α,α,5-trimethyl-404, 937, 2389,2544, 3555, 4249

604. 5989-33-3 2-Furanmethanol, 5-ethenyltetrahydro-α,α,5-trimethyl-, (Z)- {cis-linalool oxide}

172a, 174b, 404, 568b, 1053, 2336, 2338, 2339a, 2386, 2389, 2544, 2917a, 3266, 3555, 4249

60047-17-8

605. 23007-29-6 2-Furanmethanol, 5-ethenyltetrahydro-α,α,5-trimethyl-, (E)- {trans-linalool oxide}

172a, 174b, 568b, 1053, 2339a, 2917a, 3266

606. 13493-97-5 2-Furanmethanol, formate 568b, 2389, 2544, 3547, 3555, 4249, 5811b

607. 55664-77-2 2-Furanmethanol, methyl-4012, 4249

608. 3857-25-8 2-Furanmethanol, 5-methyl-1586, 1882, 2543, 2767, 2775, 3410, 3557, 5811b

404, 1590a, 2917a, 3547, 3549

609. 54774-28-6 2-Furanmethanol, 5-methyltetrahydro-2917a

610. 61481-02-5 2-Furanmethanol, 5-(1-pyrrolidinylmethyl)- 4249

611. 97-99-4 2-Furanmethanol, tetrahydro-222-224, 568b, 2543, 2773, 4249

568b, 2389, 2544, 4249, 5811b

612. 4412-91-3 3-Furanmethanol 4249 5811b

613. 29848-46-2 3-Furanol, tetrahydro-5,5-dimethyl-3553, 4249

614. 66607-70-3 3-Furanol, tetrahydro-5-[6-hydroxy-3-(1-methylethyl)-1-heptenyl]- 5-methyl-

CH3 OH

CH3

H3C CH3

1156, 3851, 4090

615. 2(3H)-Furanone, dihydro-5-methyl-5-(5-methyl-2-furanyl)- 2934b

616. 3511-31-7 3(2H)-Furanone 4249 5811b

617. 22929-52-8 3(2H)-Furanone, dihydro-4249 5811b

618. 33909-95-4 3(2H)-Furanone, dihydro-2,5-dimethyl-, (E)- 2388, 4249

(continued)

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

619. 33794-61-5 3(2H)-Furanone, dihydro-2,5-dimethyl-, (Z)- 2388, 4249

620. 3188-00-9 3(2H)-Furanone, dihydro-2-methyl-{2-methyltetrahydrofuran-3-one}

O O

CH3

1371, 2735, 3266, 3410, 4249, 5770, 5811b

172a, 174b, 984, 1053, 1590a, 2336, 2389, 2544, 2917a, 3188, 3266, 3370, 3547, 3555, 4249, 5811b

3404, 4249

621. 89364-27-2 3(2H)-Furanone, dihydro-4-methyl-4249 5811b

622. 3(2H)-Furanone, dihydro-5-methyl-5-propyl-3547, 4249

623. 14400-67-0 3(2H)-Furanone, 2,5-dimethyl-1075, 2775, 4249

624. 27538-09-6 3(2H)-Furanone, 3-ethyl-4-hydroxy-5-methyl-174b, 3266

625. 17678-20-5 3(2H)-Furanone, 4-hydroxy-2-(hydroxymethyl)-5-methyl-1375, 1375b, 4249

626. 3658-77-3 3(2H)-Furanone, 4-hydroxy-2,5-dimethyl-{furaneol} 568b, 1063-1066, 1068-1074, 1364, 1370, 1371, 1882, 2493, 2570, 2601a, 2767, 3266, 3397, 4249, 4407, 5811b

172a, 174b, 568b, 1053, 2917a, 3266, 3370, 4249, 5811b

627. 484-20-8 7H-Furo[3,2-g][1]benzopyran-7-one, 4-methoxy-898a 4249, 4513

628. Furo[3,2-b]furan, tetrahydro-2-acetyl-3a-methyl-5-(1-methylethyl)-

3543, 3545

629. Furo[3,2-b]furan-2(3H)-methanol, tetrahydro-α,α,3a-trimethyl5-(1-methylethyl)-

O O

CH3

CH3 CH3

H3C

3543, 3545

630. 60026-27-9 Furo[3,2-b]furan-2(3H)-one, tetrahydro-3a-methyl-

2544, 3543, 4249, 5811b

631. Furo[3,2-b]furan-2(3H)-one, tetrahydro-3a-methyl5-(1-methylethenyl)-

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

632. Furo[3,2-b]furan-2(3H)-one, tetrahydro-3a-methyl-5-(1-methylethenyl)-

633. Furo[3,2-b]furan-2(3H)-one, tetrahydro-3a-methyl-5-(1-methylethyl)-

3543, 3545

634. Furo[3,2-b]furan-2(3H)-one, tetrahydro-3a-methyl-5-(1-methylethyl)-

O O

H3C

H3C CH3

3543, 3545

635. 61893-05-8 1H-Furo[2,3-d]imidazole, 2-methyl-

1351, 3553, 4249

636. 72686-97-6 2H-Furo[3,2-c]isobenzofuran-8-methanol, octahydro2-methoxy-α,α,3a,5a-tetramethyl-, (2α,3aα,5aβ,8β,9aS*)-

4249, 4594

637. 72747-21-8 2H-Furo[3,2-c]isobenzofuran-8-methanol, octahydro2-methoxy-α,α,3a,5a-tetramethyl-, [2R-(2α,3aβ,5aα,8α,9aR*)]-

4249, 4594

638. 37209-50-0 3aH-Furo[3,2-c]isobenzofuran-8-methanol, 5,5a,6,7,8,9-hexahydroα,α,3a,5a-tetramethyl-, acetate, [3aR-(3aα,5aβ,8β,9aR*)]- {phytuberin}

4249, 4642 4249, 4594, 4642, 5811b

639. 56857-64-8 3aH-Furo[3,2-c]isobenzofuran-8-methanol, 5,5a,6,7,8,9-hexahydroα,α,3a,5a-tetramethyl-, [3aR-(3aα,5aβ,8β,9aR*)]- {phytuberol}

4101, 4249, 4594, 4910, 5071, 5811b

640. Galactitol, 2,3-di-O-methylHOH2C-[CH(OCH3)]2-(CHOH)2-CH2OH

641. Galactitol, 2,4-di-O-methyl-3669

HOH2C-CH(OCH3)-CHOH-CH(OCH3)-CHOH-CH2OH

642. Galactitol, 2,6-di-O-methylHOH2C-CH(OCH3)-(CHOH)3-CH2OCH3

643. Galactitol, 2-O-methyl-3669

644. Galactitol, 3-O-methyl-3669

645. Galactitol, 2,3,4,6-tetra-O-methyl-3669

646. Galactitol, 2,3,4-tri-O-methyl-3669

647. Galactitol, 2,3,6-tri-O-methyl-3669

648. Galactitol, 2,4,6-tri-O-methyl-3669

649. 9036-66-2 D-Galacto-L-arabinan 4249, 4751a 429b, 2939, 3797, 4249

650. 33818-21-2 α-D-Galactofuranose, 1,6-anhydro-2321, 4249, 5811b (continued)

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

651. 107389-81-1 Galactoglucomannan 5811b

652. 9040-29-3 D-Galacto-D-gluco-D-mannan 429b, 4249, 4583

653. 644-76-8 β-D-Galactopyranose, 1,6-anhydro-2321, 4249, 5811b 654. 26656-33-7 D-Galactopyranuronic acid, homopolymer 4249

655. 6118-79-2 2-O-α-D-Galactopyranuronosyl-L-mannose, 6-deoxy-5811, 5811b 656. 1948-54-5 Galactose, 2-amino-2-deoxy-3797, 3974a,

657. 35381-83-0 Galactose, diether with 1,2,3-propanetriol (1:2) 908, 4249, 4640, 8A09

658. 59-23-4 D-Galactose 3266, 4249, 5580 120, 158, 344a, 933, 1053, 1263, 2070, 2270, 2338, 2939, 3075, 3266, 3555, 3797, 3973, 3974a, 4249, 4411, 5079, 5114, 5768, 5785, 5811b

659. 7535-00-4 D-Galactose, 2-amino-2-deoxy-{galactosamine} 3973, 4224, 4226, 4422, 5811b

660. 1949-89-9 D-Galactose, 2-deoxy-3075

661. 97234-09-8 D-Galactoside, [(1-oxohexadecatrienyl)oxy][(1-oxooctadecatrienyl) oxy]propyl, (all-Z)-

662. 97234-10-1 D-Galactoside, [(1-oxohexadecyl)oxy][(1-oxooctadecatrienyl)oxy] propyl, (Z,Z,Z)-

663. 97276-55-6 D-Galactoside, [(1-oxooctadecadienyl)oxy] [(1-oxooctadecatrienyl)oxy]propyl, (all-Z)-

664. 97232-94-5 D-Galactoside, 2,3-bis[(1-oxooctadecadienyl)oxy]propyl O-Dgalactosyl-, (all-Z)-

4249, 4570

665. 97170-15-5 D-Galactoside, 2,3-bis[(1-oxooctadecadienyl)oxy]propyl, (all-Z)- 4249, 4570

666. 97233-43-7 D-Galactoside, 2,3-bis[(1-oxooctadecatrienyl)oxy]propyl O-Dgalactosyl-, (all-Z)-

4249, 4570

667. 97170-14-4 D-Galactoside, 2,3-bis[(1-oxooctadecatrienyl)oxy]propyl, (all-Z)- 4249, 4570

668. 97275-71-3 D-Galactoside, 2,3-dihydroxypropyl, 2′(or 3′)-hexadecanoate 3′(or 2′)-octadecadienoate, (Z,Z)-

669. 100092-00-0 Galactoxyloglucan {amyloid} 5811, 5811b

670. 14982-50-4 Galacturonic acid

COOH

2321, 4249 120, 344a, 722, 2079, 2939, 3107, 3555, 3797, 3973, 3974a, 4249, 5079, 5114, 5189, 5306

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

671. 25990-10-7 Galacturonic acid, homopolymer 1051a, 1971, 4249, 5079, 5114

672. 685-73-4 D-Galacturonic acid 2321, 4249 344a, 722, 2070, 2270, 2939, 3797, 4249, 5811b

673. 34150-36-2 D-Galacturonic acid, anhydro-4249, 4933

674. 25249-06-3 D-Galacturonic acid, homopolymer 1051a, 1334e, 1971, 4249

675. 554-91-6 Gentiobiose 120, 2079, 2270, 3075, 3667, 5079, 5288

676. 652-67-5 D-Glucitol, 1,4:3,6-dianhydro-

5811, 5811a, 5811b

677. 7425-74-3 β-D-Glucofuranose, 1,6-anhydro-1883, 2939, 4249, 5811b 429b, 5811b 2466, 3402, 3405, 4249

678. 4451-30-3 β-D-Glucofuranose, 1,5:3,6-dianhydro-5811, 5811a, 5811b 5811, 5811a, 5811b

679. 66537-22-2 Glucometasaccharinic acid, γ-lactone 2493, 5811b 4249 680. 492-62-6 α-D-Glucopyranose

HOCH2

2079, 3667, 4249

681. 492-61-5 β-D-Glucopyranose 5811b 2079, 3667, 4249

682. α-D-Glucopyranose, 1-acetate 2,3,4,6-tetrakis((+)-3-methylbutanoate)

683. 28977-67-5 β-D-Glucopyranose, 6-acetate 2,3,4-tris((+)-3-methylvalerate) β-D-Glucopyranose, 6-acetate 2,3,4-tris((+)-3-methylpentanoate)

1352, 1373, 3251, 3278, 3286, 3302, 4249, 5811b

1352, 1373, 2338, 3185, 3215, 3473, 3535, 3542, 3560, 3561, 3607, 4249, 4575, 4990

(continued)

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

684. 60517-74-0 β-D-Glucopyranose, 1-(2-hydroxybenzoate) 5811b 685. 25545-13-5 D-Glucopyranose, 4-(4-hydroxybenzoate) 4249, 4915

686. 23445-11-6 β-D-Glucopyranose, 1-(2,5-dihydroxybenzoate) 4249, 4915 687. 41682-52-4 β-D-Glucopyranose, 1-(3-phenyl-2-propenoate) 429b, 4249,

688. 59-56-3 α-D-Glucopyranose, 1-(dihydrogen phosphate) 120 689. 498-07-7 β-D-Glucopyranose, 1,6-anhydro-

{levoglucosan} OH

277, 568b, 1089a, 1351, 1354, 1364, 1371, 1375a, 1377, 1378, 1586, 1887a, 1971, 2170, 2270, 2493, 2524a, 2601a, 2607, 2761, 2762, 27652767, 2777, 2850, 2939, 3302, 3308, 3462, 3553, 3557, 3653, 3797, 3963, 4199, 4200, 4202, 4249, 5079, 5811b

568b, 2607, 3430, 3973, 4249, 5079, 5811b

1354, 1375a, 1377, 1378, 3402, 3405, 4249

690. 61891-55-2 β-D-Glucopyranose, 1,6-anhydro-, monoacetate 568b, 3553, 4249, 5811b 691. 10139-18-1 α-D-Glucopyranose, 1,6-bis(dihydrogen phosphate) 429b 692. 21056-52-0 β-D-Glucopyranose, 1-benzoate 4249, 4915 693. 69-79-4 α-D-Glucopyranose, 4-O-α-D-glucopyranosyl-

120, 429b, 1063-1066, 1068-1074, 1835b, 2079, 2270, 2283, 3018, 3075, 3555, 3667, 3974a, 4249, 4411, 4841a, 5079, 5189, 5344, 5449, 5768, 5785, 5819

4482-75-1

9005-84-9

694. α-D-Glucopyranose, 1,2,3,4,5-penta((+)-3-methylbutanoate) 3556 695. 133-99-3 β-D-Glucopyranose, 4-O-β-D-glucopyranosyl-{β-maltose} 429b, 2079,

3555, 3667, 3974a, 4249-

696. 64461-84-3 β-D-Glucopyranose, 6-(3-phenyl-2-propenoate) 3367a, 4249, 4915

697. α-D-Glucopyranose, 1,3,4,6-tetrakis((+)-3-methylbutanoate) 3556 698. α-D-Glucopyranose, 2,3,4,5-tetrakis((+)-3-methylbutanoate) 3556 699. β-D-Glucopyranose, 2,3,4,5-tetrakis((+)-3-methylbutanoate) 3556 700. 7724-09-6 β-D-Glucopyranoside, (2-hydroxyphenyl)methyl-4249, 4790

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

701. 7073-61-2 β-D-Glucopyranoside, (3β)-cholest-5-en-3-yl-{cholesteryl glucoside}

648, 1434, 4249, 4534 390, 4249

702. 32214-82-7 β-D-Glucopyranoside, (3β)-ergost-5-en-3-yl-{campesteryl glucoside}

648, 2018, 2019, 2079, 3308, 3667, 4249

2018, 2019, 4249, 5777

703. β-D-Glucopyranoside, 3-hexen-1-yl-{3-hexen-1-yl glucoside; leaf acid glucoside}

704. 474-58-8 β-D-Glucopyranoside, (3β)-stigmast-5-en-3-yl-{β-sitosteryl glucoside}

648, 2018, 2019, 2939, 3296, 3302, 3308, 4249

1079, 2018, 2019, 2270, 2939, 3296, 3302, 3346, 3349, 4249

20431-48-5

705. 19716-26-8 β-D-Glucopyranoside, (3β,22E)-stigmasta-5,22-dien-3-yl-{stigmasteryl glucoside}

648, 908, 2018, 2019, 2939, 3296, 3302, 3308, 4249, 4534

908, 2018, 2019, 3302, 3346, 3349, 4249

706. 51064-38-1 β-D-Glucopyranoside, (3β,24S)-stigmast-5-en-3-yl-{γ-sitosteryl glucoside}

2018 120, 2087, 3346, 4249

(continued)

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

707. 57-50-1 α-D-Glucopyranoside, β-D-fructofuranosyl-{sucrose}

1264, 1265, 1361, 4249, 5811b

71, 120, 172c, 248, 321b, 840, 933, 1053, 1063-1066, 1068-1074, 1128a, 1264, 1265, 1289, 1361, 1933a, 1958, 1960, 1971, 2070, 2079, 2270, 2283, 2313a, 2337, 2532, 2818, 2911c, 2939, 2947c, 3059, 3075, 3266, 3370, 3398, 3409, 3449, 3461, 3462, 3551, 3555, 3580, 3667, 3767, 3797, 3871, 3973, 3974a, 3974b, 4249, 4411, 4990, 5079, 5108, 5109, 5126, 5189, 5449, 5562, 5679, 5692, 5748, 5768, 5811b, 5819, 5836, 5896

708. 126-14-7 α-D-Glucopyranoside, β-D-fructofuranosyl-, octaacetate 1053, 3266 709. α-D-Glucopyranoside, β-D-fructofuranosyl-, 6-O-acetyl-

2,3,4-tri-O-acyl-

710. α-D-Glucopyranoside, β-D-fructofuranosyl-, 6-O-acetyl2,3,4-tri-O-acyl-3′-acetyl-

711. α-D-Glucopyranoside, β-D-fructofuranosyl-, 6-O-acetyl2,3,4-tri-O-acyl-4′-acetyl-

712. α-D-Glucopyranoside, β-D-fructofuranosyl-, 2,3,4-tri-O-acyl-4990 713. α-D-Glucopyranoside, β-D-fructofuranosyl-, 2,3,4-tri-O-acyl-

3′-O-acetyl4990

714. α-D-Glucopyranoside, β-D-fructofuranosyl-, 2,3,4-tri-O-acyl4′-O-acetyl-

715. α-D-Glucopyranoside, β-D-fructofuranosyl-, 2,3,4-tri-O-acyl3′,4′-O-diacetyl-

716. α-D-Glucopyranoside, β-D-fructofuranosyl-, 2,3,4-tri-O-acyl1′,3′,4′-O-triacetyl-

717. 470-55-3 α-D-Glucopyranoside, β-D-fructofuranosyl-O-α-D-galactopyranosyl-(1→6)-O-α-D-galactopyranosyl-(1→6)- {stachyose}

429b, 1971, 3797, 4249, 5811b

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

718. 512-69-6 α-D-Glucopyranoside, β-D-fructofuranosyl-O-α-D-galactopyranosyl-(1→6)- {raffinose}

3075, 1971, 3797, 4249, 5768, 5811b

719. 13101-54-7 α-D-Glucopyranoside, β-D-fructofuranosylO-α-D-glucopyranosyl-(1→4)- {erlose}

429b, 3667, 4249

720. 25954-44-3 α-D-Glucopyranoside, β-D-fructofuranosyl-O-βD-glucopyranosyl-(1→6)-

429b, 4249, 4460

721. 98913-58-7 α-D-Glucopyranoside, β-D-fructofuranosyl-, 3-methylpentanoate 4249, 5811b 722. 154063-13-5 α-D-Glucopyranoside, β-D-fructofuranosyl-, 6-acetate

2,3,4-tris(2-methylbutanoate)

723. 97614-61-4 α-D-Glucopyranoside, β-D-fructofuranosyl-, 6-acetate 2,3,4-tris(3-methylpentanoate)

3606, 5811b

724. 106033-38-9 α-D-Glucopyranoside, β-D-fructofuranosyl-, 6-acetate 2,3,4-tris(3-methylpentanoate), [2(S),3(S),4(S)]-

4249, 5811b

725. 41055-68-9 α-D-Glucopyranoside, β-D-fructofuranosyl-, labeled with 13C 4249, 4720, 726. 21291-36-1 α-D-Glucopyranoside, β-D-fructofuranosyl-O-α-

D-glucopyranosyl-(1→6)- 429b, 3667, 4249

727. 88848-61-7 β-D-Glucopyranoside, 1,2,3,4,5,6,7,8-octahydro-3-hydroxy-1-methyl7-(1-methylethenyl)-2-naphthalenyl 2-O-β-D-glucopyranosyl-, [1S-(1α,2β,3α,7β)]-

4249, 4716, 4717, 5811b

728. 99499-89-5 β-D-Glucopyranoside, 1,2,3,4,5,6,7,8-octahydro-3-hydroxy-1-methyl7-(1-methylethenyl)-2-naphthalenyl O-6-deoxy-α-L-mannopyranosyl-(1→4)-O-β-D-glucopyranosyl-(1→4)-, [1S-(1α,2β,3α,7β)]-

4249, 5811b

729. 138-52-3 β-D-Glucopyranoside, 2-(hydroxymethyl)phenyl-4249, 4790 730. 136448-99-2 β-D-Glucopyranoside, 2-[5-(acetyloxy)-1,2,3,5,6,7,8,8a-octahydro-

8,8a-dimethyl-2-naphthalenyl]-2-hydroxypropyl-, 2,3,4,6-tetraacetate, [2R-[2α(S*),5α,8β,8aα]]-

4249, 5811b

731. 75039-16-6 β-D-Glucopyranoside, 2-methyl-4-(1H-purin-6-ylamino)-2-butenyl-, mono(dihydrogen phosphate) (ester), (E)-

4249, 4813

732. 62512-96-3 β-D-Glucopyranoside, 2-methyl-4-(1H-purin-6-ylamino)butyl-4249 733. 78081-83-1 β-D-Glucopyranoside, 3-(4-hydroxy-2,2,6-trimethyl-

7-oxabicyclo[4.1.0]hept-1-yl)-1-methyl-2-propenyl-

4249, 4713

734. 63648-83-9 α-D-Glucopyranoside, 3-O-acetyl-β-D-fructofuranosyl-4249 735. 470-57-5 α-D-Glucopyranoside, O-α-D-galactopyranosyl-

(1→6)-β-D-fructofuranosyl {theanderose} 3667, 4249

736. 1464-44-4 β-D-Glucopyranoside, phenyl-689a, 2527, 4249 737. 1405-86-3 2-O-β-D-Glucopyranuronysyl-α-D-glucopyranosiduronic acid

(3β,20β)-20-carboxy-11-oxo-30-norolean-12-en-3-yl-{glycyrrhizic acid; glycyrrhizin}

O OH

COOH

H3C CH3

CH3

H3C CH3

CH3

OHOH

HOOC

H3C COOH

174e, 242, 743, 1356, 1361, 1671, 2313a, 3390, 3555, 4623, 5019, 5811b

(continued)

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

738. 53596-04-0 2-O-β-D-Glucopyranuronysyl-α-D-glucopyranosiduronic acid, ammoniated (3β,20β)-20-carboxy-11-oxo-30-norolean12-en-3-yl-, ammoniated {glycyrrhizic acid ammoniated; glycyrrhizin ammoniated}

172a, 174b, 1053, 3266

739. 50-99-7 26655-34-5

α-D-Glucose CH2OH

1264, 1265, 1352, 1360, 1361, 1371, 1375a, 1883, 1944, 2145, 2761, 2762, 2765, 2766, 2777, 2939, 3266, 3300, 3302, 3555, 3797, 4249, 5580, 5811b

72, 120, 172c, 174b, 248, 321b, 480, 727, 840, 924, 933, 1053, 1063-1066, 1068-1074, 1077b, 1128a, 1141, 1142, 1264, 1265, 1289, 1352, 1361, 1835b, 1835d, 1863, 1916, 1933a, 1971, 2070, 2079, 2270, 2283, 2313a, 2338, 2339b, 2381, 2394a, 2532, 2704a, 2850, 2911c, 2913, 2939, 3059, 3075, 3266, 3305, 3409, 3461, 3551, 3555, 3580, 3667, 3767, 3797, 3871, 3913, 3973, 3974a, 4103, 4159, 4249, 4275, 4411, 4999, 5079, 5108, 5109, 5126, 5189, 5255, 5344, 5449, 5562, 5655, 5656, 5698, 5748, 5768, 5774, 5811b, 5819, 5831

1360, 1375a

740. 110187-42-3 Glucose, labeled with 13C {-Glucose-13C}

4249, 4720

741. 9050-36-6 α-D-Glucose, labeled with 14C {α-D-Glucose-14C}

1264, 1265, 5644, 25A30, 25A74

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

742. 3416-24-8 D-Glucose, 2-deoxy-, 2-amino-{glucosamine}

1032, 1063-1066, 1068-1074, 2445a, 3705, 3797, 3973, 3974a, 4224, 4226, 4249, 4422, 5540, 5811b

744. 1398-61-4 D-Glucose, β-(1,4)-2-acetamido-2-deoxy-1102 745. 28905-12-6 β-D-Glucose 1354, 1360, 1375a,

2761, 2762, 2765, 2766, 2777

3667, 4275 1354, 1360, 1375a

746. 37294-28-3 Glucoxylan 429b, 4248

747. 66369-21-9 Glucuronoarabinoxylan 5811

748. 576-37-4 Glucuronic acid

HOOC 312, 4249 120, 2070,

2939, 3973, 4249, 4360a, 5079, 5478, 5706, 5785

6556-12-3

749. 6556-12-3 D-Glucuronic acid 5811

750. 14984-34-0 D-Glucuronic acid, monosodium salt 5811b

751. 28905-07-9 α-D-Glucuronic acid, methyl ester 4249 752. 32449-92-6 D-Glucurono-3,6-lactone

1360, 1375a, 2761, 2762, 2765, 2766, 2777, 4249

1360, 1375a

753. 62930-75-0 Glucuronomannan 2042a, 2618a

754. 77272-02-7 Glucuronomannoarabinan 4249, 4428

755. 37317-38-7 Glucuronoxylan 5811

(continued)

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

756. 4429-05-4 Glycine, N-(1-deoxy-D-fructos-1-yl)- 3639

757. 73360-07-3 Glycine, N-[2-(2-aminoethoxy)ethenyl]- 4249

758. 86-01-1 Guanosine 5′-(tetrahydrogen triphosphate)

N H2N O

HO OH

CH2

[OPO(OH)]3OH

4249 86-01-1

759. 9034-32-6 Hemicellulose 120, 385, 385a, 842, 1838, 1887, 2056, 2154, 2283, 2850, 2939, 3059, 3372, 3665a, 3702, 3973, 4249, 5079, 5189, 5344, 5811b

760. 63100-39-0 Hemicellulose A 120, 3973, 4249

761. 63100-40-3 Hemicellulose B 120, 3973, 4249

65058-12-0 Hemicellulose C 3973, 4249, 4805

762. 4,6-Heptadien-2-one, 5-(1-methylethyl)-7-(tetrahydro-2-methylfuranyl)- 3547, 4249

763. 98188-02-4 Heptanoic acid, 7-(2-furanyl)-, methyl ester 2917a

764. 52812-43-8 2-Heptanone, 5-[3-(1-hydroxy-1-methylethyl)oxiranyl]-6-methyl-2545 940, 942, 4249

765. 2-Heptanone, 5-(2,3-dihydro-4-methyl-6-pyranyl)-6-methyl-943, 944

766. 2-Heptanone, 5-(5,6-dihydro-4-methyl-2-pyranyl)-6-methyl-

H3C

CH3

H3C

943, 944

767. 121269-00-9 2-Heptanone, 6-(5-methyl-2-furanyl)- 941, 1256, 3547, 4249, 4780, 5811b

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

768. 41059-93-2 2-Heptanone, 6-methyl-5-(4-methyl-2-furanyl)- {solanofuran}

943, 1087, 1662, 3547, 5811b

769. 34098-52-7 D-xylo-Hept-2-enaric acid, 2,6-anhydro-3-deoxy-{2H-pyran-2,4-dicarboxylic acid, 3,4-dihydro-3,4-dihydroxy-}

770. 57782-61-3 6-Hepten-2-ol, 5-(1-methylethyl)-7-(tetrahydro-2-methyl-2-furanyl)- 943, 944, 1156, 4090, 4249, 5811b

771. 152209-54-6 3-Hepten-2-one, 5-(1-methylethyl)-7-[2-methyl3-(3-methyl-5-oxo-3-hexenyl)oxiranyl]-, [2S-[2α(3E,5R*),3β(E)]]-

772. 57782-60-2 6-Hepten-2-one, 5-(1-methylethyl)-7-(tetrahydro-2-methyl2-furanyl)-

CH3

CH CH-CH-(CH2)2-CO-CH3

CH3H3C

—

568b, 944, 3545, 3547, 4098a, 4249, 5811b

773. 104669-35-4 6-Hepten-2-one, 5-(1-methylethyl)-7-(tetrahydro-4-hydroxy2-methyl-2-furanyl)-

232, 943, 944, 1156, 3852, 4090, 4249, 4780, 5811b

774. 160115-55-9 6-Hepten-2-one, 7-[4-(acetyloxy)tetrahydro-5-hydroxy-2-methyl2-furanyl]-5-(1-methylethyl)-

775. 117210-48-7 6-Hepten-2-one, 7-[tetrahydro-2-methyl-5-(1-methylethyl)-2-furanyl]- 4249, 5811b

776. 90-65-3 2,5-Hexadienoic acid, 3-methoxy-5-methyl-4-oxo-3760, 4249 3760, 4249, 5811b

777. Hexane, hexahydroxy-, 2,6-di-O-methyl-3669

778. Hexane, hexahydroxy-, 2,3,6-tri-O-methyl-3669

779. Hexane, hexahydroxy-, 2,3,4,6-tetra-O-methyl-3669

780. 585-88-6 Hexane, hexahydroxy-, 4-O-β-D-glucopyranosyl-{maltitol; 4-O-β-D-glucopyranosyl-D-glucitol}

HO O O

OH OH OH

781. 14360-50-0 1-Hexanone, 1-(2-furanyl)- 2767, 2769, 4249

(continued)

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

782. 72692-69-4 1H-Inden-1-one, 2,3-dihydro(methoxymethyl)- 1586, 2767, 3557, 4249

783. 71608-14-5 myo-Inositol, O-2-(acetylamino)-2-deoxy-α-D-glucopyranosyl-(1→4)-O-alpha-D-glucopyranuronosyl-(1→2)-, 1-[3,4-dihydroxy2-[(2-hydroxy-1-oxodocosyl)amino]octadecyl hydrogen phosphate], disodium salt

429b, 1838, 4249

784. 71608-17-8 myo-Inositol, O-2-(acetylamino)-2-deoxy-α-D-glucopyranosyl-(1→4)-O-alpha-D-glucopyranuronosyl-(1→2)-, 1-[3,4-dihydroxy1-[(2-hydroxy-1-oxopentacosyl)amino]octadecyl hydrogen phosphate], disodium salt

1838, 2056, 4249

785. 71608-15-6 myo-Inositol, O-2-(acetylamino)-2-deoxy-α-D-glucopyranosyl-(1→4)-O-alpha-D-glucopyranuronosyl-(1→2)-, 1-[3,4-dihydroxy2-[(2-hydroxy-1-oxotricosyl)amino]octadecyl hydrogen phosphate], disodium salt

1838, 2056, 4249

786. 71608-16-7 myo-Inositol, O-2-(acetylamino)-2-deoxy-α-D-glucopyranosyl-(1→4)-O-alpha-D-glucopyranuronosyl-(1→2)-, 1-[3,4-dihydroxy2-[(2-hydroxy-1-oxotetracosyl)amino]octadecyl hydrogen phosphate], disodium salt

1838, 2056, 4249

787. 71608-19-0 myo-Inositol, O-2-(acetylamino)-2-deoxy-α-D-glucopyranosyl-(1→4)-O-alpha-D-glucopyranuronosyl-(1→2)-, 1-[3,4-dihydroxy2-[(2-hydroxy-1-oxodocosyl)amino]-8-octadecenyl hydrogen phosphate], disodium salt

1838, 2056, 4249

788. 71608-20-3 myo-Inositol, O-2-(acetylamino)-2-deoxy-α-D-glucopyranosyl-(1→4)-O-alpha-D-glucopyranuronosyl-(1→2)-, 1-[3,4-dihydroxy2-[(2-hydroxy-1-oxotricosyl)amino]-8-octadecenyl hydrogen phosphate], disodium salt

1838, 2056, 4249

789. 71608-21-4 myo-Inositol, O-2-(acetylamino)-2-deoxy-α-D-glucopyranosyl-(1→4)-O-alpha-D-glucopyranuronosyl-(1→2)-, 1-[3,4-dihydroxy2-[(2-hydroxy-1-oxotetracosyl)amino]-8-octadecenyl hydrogen phosphate], disodium salt

1838, 2056, 4249

790. 71608-22-5 myo-Inositol, O-2-(acetylamino)-2-deoxy-α-D-glucopyranosyl-(1→4)-O-alpha-D-glucopyranuronosyl-(1→2)-, 1-[3,4-dihydroxy2-[(2-hydroxy-1-oxopentacosyl)amino]-8-octadecenyl hydrogen phosphate], disodium salt

1838, 2056, 4249

791. 71608-23-6 myo-Inositol, O-2-(acetylamino)-2-deoxy-α-D-glucopyranosyl-(1→4)-O-alpha-D-glucopyranuronosyl-(1→2)-, 1-[3,4-dihydroxy2-[(2-hydroxy-1-oxohexacosyl)amino]-8-octadecenyl hydrogen phosphate], disodium salt

1838, 2056, 4249

792. 89194-80-9 myo-Inositol, O-D-glucopyranosyl-3667, 4249

793. 49741-70-0 D-myo-Inositol, O-D-glucopyranosyl-429b, 3667, 4249

794. 56-25-7 1,3-Isobenzofurandione, 3a,7a-dimethyl-4,7-epoxy-hexahydro {cantharidin}

2917a

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

795. 61010-32-0 Isoquinoline, 1-[(4-methoxy-3-nitrophenyl)methyl]-, mononitrate 4249

796. 63-42-3 Lactose 933, 1361, 1835b, 3075, 5079, 5811b

797. 1114-34-7 Lyxose

5580 3075

798. 31103-86-3 Mannose

CH2OH

OH O OH

1587, 2761, 2762, 2765, 2766, 2777, 3266, 3555, 4249, 5580

1053, 2070, 3266, 3555, 3797, 3973, 3974a, 4249, 5768

799. 3458-28-4 D-Mannose {seminose} 1360, 1375a, 2765, 2766, 4249

3797, 4249, 5811b

1360, 1375a

800. 14307-02-9 D-Mannose, 2-amino-2-deoxy-1063-1066, 1068-1074, 1370, 4249, 4422, 5811b

801. 3615-41-6 L-Mannose, 6-deoxy-{α-rhamnose}

O OH

CH3

OHOH

3555, 5580 71, 120, 158, 344a, 2070, 2079, 2270, 2338, 2704a, 2939, 3075, 3555, 3655b, 3797, 3973, 3974a, 4249, 5079, 5698, 5768, 5811b, 5831

802. 585-99-9 Melibiose

803. 115-10-6 Methane, oxybis-{dimethyl ether} 2950, 4249 984, 4249

804. 19870-75-8 1H-3a,7-Methanoazulene, 6-methoxy-octahydro-3,6,8,8-tetramethyl-{cedryl methyl ether}

568b, 4249

805. 105300-09-2 7H-2,4a-Methano-1H-cyclobuta[de]naphthalen-7-one, 1a-[(β-D-glucopyranosyloxy)methyl]octahydro-5,7bdimethyl-, [1aR-(1aa,2b,4ab,5a,7aa,7ba)]-

4249, 5811b

(continued)

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

806. 125537-96-4 7H-2,4a-Methano-1H-cyclobuta[de]naphthalen-7-one, 3-(β-Dglucopyranosyloxy)octahydro-1a,5,7b-trimethyl-, [1aS-(1aα,2β,3β, 4aβ,5α,7aα,7bα)]-

4249, 4717, 5811b

807. 125537-95-3 7H-2,4a-Methano-1H-cyclobuta[de]naphthalen-7-one, 4-(β-Dglucopyranosyloxy)octahydro-1a,5,7b-trimethyl-, [1aS-(1aα,2β,4β, 4aβ,5α,7aα,7bα)]-

4249, 4717, 5811b

808. 105300-10-5 7H-2,4a-Methano-1H-cyclobuta[de]naphthalen-7-one, 5-[(β-Dglucopyranosyloxy)methyl]octahydro-1a,7b-dimethyl-, [1aS-(1aα,2β,4aβ,5α,7aα,7bα)]-

4249, 4717, 5811b

809. 88848-60-6 7H-2,4a-Methano-1H-cyclobuta[de]naphthalen-7-one, 6-[(2-O-β-Dglucopyranosyl-β-D-glucopyranosyl)oxy]octahydro-1a,5,7btrimethyl-, [1aS-(1aα,2β,4aβ,5α,6β,7aα,7bα)]-

4249, 4717, 5811b

810. 1024-57-3 2,5-Methano-2H-indeno[1,2-b]oxirene, 2,3,4,5,6,7,7-heptachloro1a,1b,5,5a,6,6a-hexahydro-, (1aα,1bβ,2α,5α,5aβ,6β,6aα)- {Heptachlor® epoxide}

606 1219, 1219a, 1219b, 3188a, 3633, 3770

811. 297-78-9 4,7-Methanoisobenzofuran, 1,3,4,5,6,7,8,8-octachloro-1,3,3a,4,7,7a-hexahydro-{Telodrin®}

Cl Cl

OCCl2

937, 1457, 1458, 4249, 21A19

1457, 1458, 3797, 4249, 21A19

812. 1563-66-2 Methylcarbamic acid, 2,3-dihydro-2,2-dimethyl-7-benzofuranyl ester: see 7-Benzofuranol, 2,3-dihydro-2,2-dimethyl-, methylcarbamate {Furadan®; Carbofuran®} OOC-NH-CH3

O CH3

CH3

1553, 21A19 1280, 1553, 2650b, 3481, 3633, 3973, 4249, 4271a, 5811b, 21A19

813. 55285-14-8 Methylcarbamic acid, 2,3-dihydro-2,2-dimethyl-7-benzofuranyl [(di-N-butylamino)thio] ester {Carbosulfan®}

OOC-N(CH3)-S-N

(CH2)3-CH3

814. 16709-30-1 Methylcarbamic acid, 2,2-dimethyl-3(2H)-oxobenzofuran-7-yl ester 5811, 5811b

815. 110-91-8 Morpholine 568b, 3973, 4249

816. 110488-70-5 Morpholine, 3-(3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)- 1-oxo-2-propenyl)- {Dimethomorph®; Acrobat®}

2892a, 3633

817. 147688-58-2 Morpholine, 2,2-dimethyl-3951

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

818. 59-89-2 Morpholine, 4-nitroso-{NMOR}

31, 126a, 203, 471, 478, 485, 510, 746c, 1058, 1059, 1727, 1842, 2442, 2443, 3255, 3257, 4010, 4011, 5811b

468, 478, 498, 510, 1217, 1727, 1740, 1741, 1773, 3256, 3265, 3300, 3973, 3974b, 4010, 4011, 4249, 5001, 5496, 5811b

819. 70699-77-3 3-Morpholinepropanamide, 2-oxo-6-(1,2,3,4-tetrahydroxybutyl)-, [3S-[3α,6α(1R*,2S*,3S*)]]-

1863a

820. 93-18-5 Naphthalene, 2-ethoxy-{β-naphthyl ethyl ether} 5811b 1053, 1248, 3266, 4249, 5811b

821. 2216-69-5 Naphthalene, 1-methoxy-5811, 5811a, 5811b

822. 93-04-9 Naphthalene, 2-methoxy-5811b 1256, 3547, 4249, 5811b

823. 62121-32-8 2-Naphthalenol, decahydro-2,5,5,8a-tetramethyl-1-[(3-methyl-2furanyl)methyl]-, [1R-(1α,2β,4aβ,8aα)]-

1156, 4090, 4101

824. 64083-16-5 Naphthofuran 3514, 3619, 3620, 5811, 5811a, 5811b

825. Naphthofuran, dimethyl-3619, 3620

826. Naphthofuran, methyl-3619, 3620

827. 234-03-7 Naphtho[1,2-b]furan 3619, 4249

828. 71607-62-0 Naphtho[1,2-b]furan, dimethyl-3619, 4249

829. 25826-63-5 Naphtho[1,2-b]furan, 2-methyl-3615, 4249

830. 232-95-1 Naphtho[2,1-b]furan

3514, 3619, 3758, 3759, 4249, 5811b

831. 3738-00-9 Naphthalene, decahydro-1-ethoxido-2,5,5,8a-tetramethyl-{amberlyn, ambroxide DL}

174b, 3266

(continued)

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

832. 6790-58-5 Naphtho[2,1-b]furan, dodecahydro-3a,6,6,9a-tetramethyl-, [3aR-(3aα,5aβ,9aα,9bβ)]- {ambroxyl}

568b, 2338, 3534, 3547, 3560, 3561, 3905, 4249, 5811b

65588-69-4

833. 52811-62-8 Naphtho[2,1-b]furan-2-ol, dodecahydro-3a,6,6,9a-tetramethyl-{sclaral}

5811b 2338, 3547

834. 30450-17-0 Naphtho[2,1-b]furan-2(1H)-one, decahydro-3a,6,6,9a-tetramethyl-, [3aS-(3aα,5aα,9aβ,9bα)]-

835. 56682-25-8 Naphtho[2,1-b]furan-2-methanol, α-ethenyldodecahydroα,3a,6,6,9a-pentamethyl-, [2R-[2α(R*), 3aβ,5aα,9aβ,9bα]]-

6, 7, 1156, 4090

836. 56711-38-7 Naphtho[2,1-b]furan-2-methanol, α-ethenyldodecahydroα,3a,6,6,9a-pentamethyl-, [2R-[2α(S*),3aβ,5aα,9aβ,9bα]]-

CH3

CH3 CH3

H2C

H3C

6, 7, 1156, 2386, 4086, 4090, 4249

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

837. 56711-39-8 Naphtho[2,1-b]furan-2-methanol, α-ethenyldodecahydroα,3a,6,6,9a-pentamethyl-, [2S-[2α(S*), 3aα,5aβ,9aα,9bβ]]-

CH3

CH3 CH3

H2C

H3C

6, 7, 1156, 4086, 4090, 4249

838. 56711-40-1 Naphtho[2,1-b]furan-2-methanol, α-ethenyldodecahydroα,3a,6,6,9a-pentamethyl-, [2S-[2α(R*),3aα, 5aβ,9aα,9bβ]]-

CH3

CH3 CH3

H2C

H3C

6, 7, 1156, 4086, 4090, 4249

839. 5153-92-4 1H-Naphtho[2,1-b]pyran, 4a,5,6,6a,7,8,9,10,10a,10b-decahydro3,4a,7,7,10a-pentamethyl-, [4aR-(4aα,6aβ,10aα,10bβ)]-

5811b 947, 4249, 5811b

840. 6252-26-2 1H-Naphtho[2,1-b]pyran, dodecahydro-3,4a,7,7,10a-pentamethyl-947, 3560, 3561, 4249

841. 596-84-9 1H-Naphtho[2,1-b]pyran, 3-ethenyldodecahydro-3,4a,7,7,10apentamethyl-, [3R-(3α,4aβ,6aα,10aβ,10bα)]-

1157, 4249

842. 59170-14-8 1H-Naphtho[2,1-b]pyran-2-ol, 3-ethenyldodecahydro3,4a,7,7,10a-pentamethyl-, [2S-(2α,3β,4aβ,6aα,10aβ,10bα)]- {labd-14-ene, 8,13-epoxy-12α-hydroxy-; 12α-hydroxy-13-epimanoyl oxide}

323, 568b, 800, 3251, 3281, 3286, 3971, 5811b

6, 568b, 1156, 1298, 2308, 2386, 3971, 3974a, 4090, 4101

(continued)

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

843. 64681-69-2 1H-Naphtho[2,1-b]pyran-2-ol, 3-ethenyldodecahydro3,4a,7,7,10a-pentamethyl-, [2R-(2α,3α,4aα,6aβ,10aα,10bβ)]-

CH3

CH2CH3

H3C

6, 1156, 2308, 2565, 4090, 4101, 4249

844. 64681-70-5 1H-Naphtho[2,1-b]pyran-2-ol, 3-ethenyldodecahydro3,4a,7,7,10a-pentamethyl-, [2S-(2α,3α,4aβ,6aα,10aβ,10bα)]-

CH3

CH2

CH3

H3C

CH3 O

6, 1156, 2565, 4090, 4101, 4249

845. 67528-84-1 1H-Naphtho[2,1-b]pyran-2-ol, 3-ethenyldodecahydro3,4a,7,7,10a-pentamethyl-, [2R-(2α,3β,4aα,6aβ,10aα,10bβ)]-

CH2

CH3

CH3H3C

6, 1156, 4090, 4101

846. 38017-17-3 1H-Naphtho[2,1-b]pyran-2(3H)-one, 3-ethenyldecahydro-3,4a,7,7,10a-pentamethyl-{8,13-epoxylabd-14-en-12-one}

CH3

H3C

CH3

O CH CH2-

5811, 5811b

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

847. 37551-73-8 1H-Naphtho[2,1-b]pyran-2(3H)-one, 3-ethenyldecahydro3,4a,7,7,10a-pentamethyl-, [3S-(3α,4aβ,6aα,10aβ,10bα)]-

CH3

CH3H3C

CH2

CH3

11, 1156, 2308, 4090, 4249

848. 37551-74-9 1H-Naphtho[2,1-b]pyran-2(3H)-one, 3-ethenyldecahydro3,4a,7,7,10a-pentamethyl-, [3R-(3α,4aα,6aβ,10aα,10bβ)]-

CH3

CH3H3C

CH3

CH2

11, 1156, 4090, 4249, 5811b

849. 68985-12-6 1H-Naphtho[2,1-b]pyran-2(3H)-one, 3-ethenyldecahydro3,4a,7,7,10a-pentamethyl-

2094, 4249

850. 191-37-7 Naphtho[2,1,8,7-klmn]xanthene

2939, 3302, 3999, 4020, 4249

851. 58002-07-6 2-Nonanone, 6,7-epoxy-8-hydroxy-5-(1-methylethyl)- 2917a

852. 5-Nonanone, 2,8-dimethyl-7,8-epoxy-3545

853. 124354-88-7 Octen-4-one, 2,6-dimethyl-, monoepoxy derivative 4249, 5811b

854. 38284-11-6 7-Oxabicyclo[4.1.0]heptane-2,5-dione, 1,3,3-trimethyl-1157, 4249, 5811b

855. 73051-73-7 7-Oxabicyclo[2.2.1]heptan-2-ol, 1-(3-hydroxy-1-butenyl)-2,6,6-trimethyl-

CH3

H3C

1, 234, 1156, 4090, 4249

856. 102518-80-9 7-Oxabicyclo[2.2.1]heptan-2-ol, 1-(3-hydroxy-1-butenyl)-2,6,6trimethyl-[1R[1AL]]

5811, 5811b

(continued)

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

857. 72777-88-9 7-Oxabicyclo[4.1.0]heptan-3-ol, 6-(3-hydroxy-1-butenyl)-1,5,5-trimethyl-234, 1156, 1251, 4090, 5811b

858. 10276-21-8 7-Oxabicyclo[4.1.0]heptan-2-one, 4,4,6-trimethyl-568b, 4249

859. 17024-44-1 6-Oxabicyclo[3.1.0]hexan-4-one, 1-methyl-568b, 4249

860. 470-82-6 2-Oxabicyclo[2.2.2]octane, 1,3,3-trimethyl-{eucalyptol; 1,8-cineole}

CH3

H3C

568b, 3193, 3266, 3302, 4249

172a, 174b, 568b, 1053, 1247, 1254, 1256, 1662, 2339a, 2389, 2544, 3266, 3370, 4249, 5811b

861. 6-Oxabicyclo[3.2.1]octan-7-one, 6-hydroxy-3-methyl-568b, 4249

862. 665-27-0 6-Oxabicyclo[3.2.1]octan-7-one, 1,3,4-trihydroxy-, [1S-(exo,exo)]- 4249, 5811b

863. 98064-77-8 15-Oxabicyclo[10.2.1]pentadec-6-en-3-one, 5,11-dihydroxy-1,5,11trimethyl-8-(1-methylethyl)-, [1R-(1R*,5S*,6E,8S*,11R*)]-

H3C

CH3

4089, 4091, 4249, 5811b

864. 98167-33-0 15-Oxabicyclo[10.2.1]pentadec-6-en-3-one, 5,11-dihydroxy-1,5,11trimethyl-8-(1-methylethyl)-, [1R-(1R*,5S*,6E,8S*,11S*,12S*)]-

CH3

H3C

4089, 4098, 4249

865. 98064-76-7 15-Oxabicyclo[10.2.1]pentadec-6-en-3-one, 5-hydroxy1,5-dimethyl-11-methylene-8-(1-methylethyl)-, [1R-(1R*,5S*,6E,8S*]

H3C

H2C

CH3

943, 3352, 4089, 4091, 4098, 4249, 5811b

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

866. 121927-14-8 15-Oxabicyclo[10.2.1]pentadec-6-ene-2,3,5-triol, 1,5-dimethyl11-methylene-8-(1-methylethyl)-, [1R-(1R*,2S*,3R*,5S*,6E,8*)]

867. 57760-48-2 15-Oxabicyclo[10.2.1]pentadeca-2,6,10-trien-5-ol, 1,5,11-trimethyl8-(1-methylethyl)-, [1R-(1R*,2E,5S*,6E,8S*,10E,12S*)]-

CH3

CH3H3C

H3C

568b, 809, 909, 2767, 3285, 3361, 4089, 4249, 4570a

235, 568b, 943, 3352, 3361, 3547, 3804, 3973, 3974a, 4089, 4249

868. 60047-18-9 15-Oxabicyclo[10.2.1]pentadeca-2,6,10-trien-5-ol, 1,5,11-trimethyl-8-(1-methylethyl)-

CH3

H3C

2767, 3361, 4089, 4249, 4570a

9, 236, 1149, 1149a, 2386, 2389, 3352, 3361, 3547, 3804, 3973, 3974a, 4089, 4249, 5811b

869. 60026-18-8 15-Oxabicyclo[10.2.1]pentadeca-2,6,10-triene, 1,11-dimethyl5-methylene-8-(1-methylethyl)-

4249 4249

870. 69010-30-6 15-Oxabicyclo[10.2.1]pentadeca-2,6,10-triene, 1,11-dimethyl5-methylene-8-(1-methylethyl)-, [1R-(1R*,2E,6E,8S*,10Z,12S*)]-

H3C

H3C CH3

CH2

CH3

568b, 2767, 3557, 4249 568b, 2386, 2389, 2544, 3547, 4089, 4249

871. 15-Oxabicyclo[10.2.1]pentadeca-2,6,10-triene, 1,5,11-trimethyl-8-(1-methylethyl)-

CH3

CH3H3C

H3C

1586 3547

(continued)

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

872. 57688-98-9 15-Oxabicyclo[10.2.1]pentadeca-2,6-dien-5-ol, 1,5-dimethyl11-methylene-8-(1-methylethyl)-, [1R-(1R*,2E,5S*,6E,8R*,10S*)]-

H3C

CH3

327, 1063-1066, 1068-1074, 1586, 2726, 2767, 3361, 4249, 5811b

9, 235, 327, 404, 671, 1591, 2389, 2544, 3361, 3973, 3974a, 4089, 5811b

873. 57760-47-1 15-Oxabicyclo[10.2.1]pentadeca-2,6-dien-5-ol, 1,5-dimethyl11-methylene-8-(1-methylethyl)-, [1R-(1R*,2E,5R*,6E,8S*,12S*)]-

1063-1066, 1068-1074, 1352, 3361, 4249, 5811b

9, 235, 1352, 1591, 2389, 3222, 3361, 3543, 3545, 3547, 4089, 4249, 5811b

874. 60047-16-7 15-Oxabicyclo[10.2.1]pentadeca-2,6-dien-5-ol, 1,5-dimethyl11-methylene-8-(1-methylethyl)-

CH3

CH3H3C

H2C

1063-1066, 1068-1074, 1352, 3361

9, 235, 671, 1352, 1591, 3222, 3547

875. 102977-88-8 15-Oxabicyclo[10.2.1]pentadeca-2,6-dien-5-ol, 5-methyl11-methylene-8-(1-methylethyl)-

4159b, 5811b

876. 72693-05-1 15-Oxabicyclo[10.2.1]pentadeca-2,6-diene, 1-methyl5,11-bis(methylene)-8-(1-methylethyl)-

O CH3

CH2

CH3H3C

H2C

4249 9, 671, 2767, 3547

877. 58947-96-9 15-Oxabicyclo[10.2.1]pentadeca-6,10-dien-2-one, 8-hydroxy8,12-dimethyl-5-(1-methylethyl)-

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

878. 98064-75-6 15-Oxabicyclo[10.2.1]pentadeca-6,10-dien-3-one, 5-hydroxy1,5,11-trimethyl-8-(1-methylethyl)-, [1R-(1R*,5S*,6E,8S*,10E)]-

O O

H3C

H3C CH3

CH3

3219, 3971, 4089, 4091, 5811b

879. 66890-76-4 15-Oxabicyclo[10.2.1]pentadeca-6,10-diene-2,8-diol, 2,8,12-trimethyl-5-(1-methylethyl)-, [1S-(1R*,2S*,5R*,6E,8R*, 10E,12S*)]-

CH3

CH3H3C

H3C

235, 327, 404, 1156, 3219, 3547, 3971, 4089, 4090, 4249

880. 66966-04-9 15-Oxabicyclo[10.2.1]pentadeca-6,10-diene-2,8-diol, 2,8,12-trimethyl5-(1-methylethyl)-, [1S-(1R*,2R*,5R*,6E,8R*,10E,12S*)]-

CH3

H3C

235, 404, 1156, 3219, 3547, 3971, 4084, 4089, 4090, 4249, 4573

881. 119613-99-9 15-Oxabicyclo[12.1.0]pentadec-9-en-5-one, 11,13-dihydroxy-1,11dimethyl-8-(1-methylethyl)-, [1S-(1R*,8R*,9E,11R*,13S*,14S*)]-

4249, 5811b

882. 98064-73-4 15-Oxabicyclo[12.1.0]pentadeca-4,9-dien-6-one, 8-hydroxy4,8,14-trimethyl-11-(1-methylethyl)-, [1S-(1R*,4E,8R*,9E,11R*)]-

CH3

CH3H3C

CH3

9, 12, 235, 236, 1156, 3971, 4089-4091, 5811b

883. 152209-53-5 15-Oxabicyclo[12.1.0]pentadeca-4,9-diene-6,8-diol, 11-(1-hydroxy-1-methylethyl)-4,8,14-trimethyl-, [1S-(1R*,4E,6S*,8R*,9E,11S*,14R*)]-

884. 70969-36-7 15-Oxabicyclo[12.1.0]pentadeca-4,9-diene-6,8-diol, 4,8,14-trimethyl11-(1-methylethyl)-

(continued)

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

885. 75281-93-5 15-Oxabicyclo[12.1.0]pentadeca-4,9-diene-6,8-diol, 4,8,14-trimethyl-11-(1-methylethyl)-, [1S-(1R*,4E,6S*,8S*,9E,11R*,14R*)]-

4100, 4249

886. 75281-99-1 15-Oxabicyclo[12.1.0]pentadeca-4,9-diene-6,8-diol, 4,8,14-trimethyl-11-(1-methylethyl)-, [1S-(1R*,4E,6S*,8R*,9E,11R*,14R*)]-

227, 236, 4249, 5811b

887. 75282-00-7 15-Oxabicyclo[12.1.0]pentadeca-4,9-diene-6,8-diol, 4,8,14-trimethyl-11-(1-methylethyl)-, [1R-(1R*,4E,6R*,8S*,9E,11S*,14R*)]-

4089, 4249, 5811b

888. 62498-80-0 15-Oxabicyclo[9.3.1]pentadeca-2,6-diene-5,12-diol, 1,5,11-trimethyl-8-(1-methylethyl)-, [1R-(1R*,2E,5S*,6E,8R*,11S*,12S*)]-

H3C

H3C CH3

CH3

12, 4089, 4249

889. 80722-28-7 1-Oxaspiro[4.5]deca-2,6-dien-8-one, 2,6,10,10-tetramethyl-

O CH3

CH3

CH3H3C

4249, 5811b

890. 85248-56-2 1-Oxaspiro[4.5]deca-2,6-dien-8-one, 2,6,10,10-tetramethyl-, (S)- {8,9-dehydrotheaspirone}

5811, 5811b

891. 57893-27-3 1-Oxaspiro[4.5]decane, 6-acetoxy-2,6,10,10-tetramethyl-{6-acetoxydihydrotheaspirane}

OOC-CH3

CH3

H3C

1053, 3266

892. 65620-50-0 1-Oxaspiro[4.5]decane, 6-hydroxy-2,6,10,10-tetramethyl-{6-hydroxydihydrotheaspirane}

CH3

CH3 H3C

1053, 3266

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

893. 65416-59-3 1-Oxaspiro[4.5]dec-7-ene, 6-methylene-2,10,10-trimethyl-{vitispirane}

CH3

CH2

H3C

2339a

894. 38713-26-7 1-Oxaspiro[4.5]dec-2-en-8-one, 2,6,6,10-tetramethyl-

O CH3

CH3

CH3 H3C

937, 4249

895. 19377-59-4 1-Oxaspiro[4.5]dec-6-en-8-one, 2,6,10,10-tetramethyl-

H3C CH3

CH3

937, 4249

896. 5259-88-1 1,4-Oxathiin-3-carboxamide 4,4-dioxide, 5,6-dihydro-2-methyl-N-phenyl-{Oxycarboxin®}

O O O

H N

2650b

897. 1139-30-6 5-Oxatricyclo[8.2.0.04,6]dodecane, 4,12,12-trimethyl-9-methylene-, [1R-(1R*,4R*,6R*,10S*)]- {β-caryophyllene oxide}

CH3

CH3 O

H2C

172a, 174b, 568b, 1053, 1156, 1157, 1662, 3266, 4090, 4249, 5811b

898. 75-21-8 Oxirane {ethylene oxide} 126a, 333, 1037b, 1325, 1740, 1741, 1743, 1744, 3265, 3300, 3714, 3882, 4249, 4612, 4998, 5508, 5512, 5811b, 5869a

(continued)

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

899. 106-89-8 Oxirane, (chloromethyl)- 642a, 4249, 4795

900. 558-30-5 Oxirane, 2,2-dimethyl-{isobutylene oxide} 5770

901. 7200-26-2 Oxirane, 2,2-dimethyl-3-(3,7,12,16,20-pentamethyl-3,7,11,15,19heneicosapentaenyl)-, (all-E)-

4249, 4936

902. 3234-28-4 Oxirane, dodecyl-{tetradecane, 1,2-epoxy}- 5811, 5811a, 5811b

903. 75-56-9 Oxirane, methyl-{propylene oxide} 126a, 968, 1037b, 1325, 1743, 1744, 2009, 2825, 3265, 3300, 4998, 5512, 5869a

904. 96-09-3 Oxirane, phenyl-{phenylethylene oxide} 5811b 429b, 568b, 4249, 5811b

905. 77341-24-3 Oxiranebutanol, 3-(1-hydroxy-1-methylethyl)-α-methyl-δ-(1-methylethyl)- 5811, 5811b 906. 77288-97-2 Oxiranebutanol, 3-(1-hydroxy-1-methylethyl)-α-methyl-

δ-(1-methylethyl)-, [2α(αS*,δR*),3α]- 4249, 4948

907. 77288-94-9 Oxiranebutanol, 3-(1-hydroxyethyl)-α-methyl-δ-(1-methylethyl)- 4249, 4948, 5811b

908. 77-83-8 Oxiranecarboxylic acid, 3-methyl-3-phenyl-, ethyl ester {ethyl methylphenylglycidate}

174b, 3266

909. 61892-62-4 2,3-Oxiranedimethanol, monopropanoate 568b, 3553, 4249, 5811b

910. 556-52-5 Oxiranemethanol {glycidol}

CH2OH

O 568b, 3553, 4249, 5811b

911. 6387-89-9 Oxiranemethanol, acetate {glycidyl acetate}

CH2OOC-CH3

568b, 2917a, 4249

912. 51297-34-8 Oxiranemethanol, 3-(1-ethyl-2-methylpropyl)-α,α-dimethyl-1660, 4249, 5811b

913. 1180-71-8 11H,13H-Oxireno[d]pyrano[4′,3′:3,3a]isobenzofuro[5,4-f][2] benzopyran-4,6,13(2H,5aH)-trione,8-(3-furyl)decahydro2,2,4a,8a-tetramethyl-{limonin}

O H

5811, 5811a, 5811b

914. 52786-29-5 1,4-Pentanedione, 1-(2-furanyl)- 568b, 2570, 3553, 4249, 5811b

915. 60026-13-3 4-Penten-2-ol, 5-(tetrahydro-2-methyl-2-furanyl)- 2544, 4249

916. 104-27-8 1-Penten-3-one, 1-(4-methoxyphenyl)- 1053, 3266

917. Pentose 1971, 5079, 5189, 5306, 5344, 5777

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

918. 533-67-5 D-erythro-Pentose, 2-deoxy-{deoxyribose}

1351, 3079, 3973, 3974a, 4249, 5811b

919. 61128-87-8 Phenanthrene, methoxy-2570, 4249

920. Phenol, alkyldimethoxy-1586, 2767, 3557

921. 25155-26-4 Phenol, dimethoxy-3753, 5034

922. Phenol, dimethoxy-4-ethenyl-2767

923. Phenol, dimethyl-ethenyl-2-methoxy-3746, 3747, 4249

924. 1329-97-1 Phenol, dimethyl-methoxy-1884, 3712, 4249

925. Phenol, dimethyl-2-methoxy-1884, 3746, 3747, 4249

926. Phenol, dimethyl-4-methoxy-1884, 3746, 3747

927. Phenol, ethenyl-2-methoxy-trimethyl-3746, 3747, 4249

928. 80652-16-0 Phenol, ethyl-methoxy-1884, 4249

929. Phenol, ethyl-2-methoxy-1884, 3746, 3747

930. 26638-03-9 Phenol, methoxy-152, 157, 2767, 4249

931. 32391-38-1 Phenol, methoxymethyl-1884, 3712 5811b

932. 25013-16-5 Phenol, 2-(1,1-dimethylethyl)-4-methoxy-568b, 4249

933. 120550-69-8 Phenol, 2-ethenyl-6-methoxy-90a, 3712, 5811b

934. 94-86-0 Phenol, 2-ethoxy-5-propenyl-{5-propenylguaethol}

172a, 174b, 1053, 3266, 3370

935. 13391-32-7 Phenol, 2-ethyl-4-methoxy-1884, 2769, 3712, 5811, 5811b

5811, 5811b

936. 90534-46-6 Phenol, 2-ethyl-6-methoxy-90a, 3712, 5811b

937. 90-05-1 Phenol, 2-methoxy-{guaiacol} 50, 376, 568b, 615, 723, 765, 789, 789a, 804, 830a, 851, 859, 966, 1063-1066, 10681074, 1089a, 1099, 1140, 1232, 1235, 1236, 1292, 1360, 1364, 1371, 1375, 1375a, 1375b, 1427, 1586, 1626, 1882, 1884, 1887a, 1906, 1928, 1963, 1995, 2042-2045, 2079, 2142, 2195, 2270, 2298, 2302, 2307, 2311, 2327c, 2379a,

120, 172a, 174a, 174b, 404, 568b, 937, 952, 1053, 1063-1066, 1068-1074, 1102, 1590a, 1825, 1876, 1877a, 1980, 2338, 2379a, 2611, 2862, 2917a, 2939, 3059, 3090, 3194, 3266, 3350, 3430,

50, 1360, 1375a, 2387, 3395

(continued)

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

Phenol, 2-methoxy-{guaiacol} (cont.) 2387, 2524a, 2545, 2577, 2598, 2601a, 2761, 2762, 27652767, 2777, 2858, 2939, 3059, 3090, 3255, 3266, 3302, 3308, 3394, 3410, 3453, 3457, 3462, 3555, 3557, 3559, 3719, 3746, 3747, 3764, 3767, 3797, 3876, 3952, 4248, 4249, 4313, 4317, 4319, 4414, 4796, 4999, 5011, 5034, 5079, 5811b

3543, 3547, 3555, 3560, 3561, 3797, 3973, 3974a, 4202, 4249, 5079, 5811b

938. 60825-46-9 Phenol-14C6, 2-methoxy-{guaiacol-14C6} 2769, 2777, 4249

939. Phenol, 2-methoxymethyl-1884, 3746, 3747

940. 18102-31-3 Phenol, 2-methoxy-3-methyl-90a, 3712, 5811b

941. 53587-16-9 Phenol, 2-methoxy-4-(1-methylethyl)- 90a, 3712, 4249, 5811b

942. 97-54-1 Phenol, 2-methoxy-4-(1-propenyl)- {isoeugenol}

127, 568b, 1063-1066, 1068-1074,1375, 1375b, 1426, 1427, 1649, 2270, 2327c, 2543, 2545, 2761, 2762, 2767, 2773, 2777, 3251, 3280, 3300, 3302, 3462, 3557, 3712, 3797, 4005-4007, 4248, 4249, 5537, 5811b

120, 568b, 1063-1066, 1068-1074, 1091, 1221, 1626, 1649, 2079, 2270, 2283, 2917a, 2939, 3059, 3430, 3797, 3974a, 4249, 5079, 5180, 5811b

943. 5932-68-3 Phenol, 2-methoxy-4-(1-propenyl)-, (E)- {trans-isoeugenol} 101, 3712, 3746, 3747, 5811b

1877a, 3430, 5811b

944. 5912-86-7 Phenol, 2-methoxy-4-(1-propenyl)-, (Z)- {cis-isoeugenol} 101, 3712, 3746, 3747, 4249, 5811b

1877a, 3430, 5811b

945. 97-53-0 Phenol, 2-methoxy-4-(2-propenyl)- {eugenol}

101, 127, 497, 568b, 1063-1066, 1068-1074, 1360, 1375, 1375a, 1375b, 1427, 1586, 1884, 2270, 2487, 2543, 2545, 2570, 2628, 2629, 2636, 2765-2767, 2773, 2939, 3251, 3280, 3300, 3302, 3308, 3453, 3557, 3712, 3746, 3747, 3797, 4005-4007, 4028, 4037, 4113, 4248, 4249, 5537, 5811b

120, 568b, 1102, 1221, 1626, 1825, 1854, 1876, 1877a, 2014, 2079, 2270, 2283, 2338, 2339, 2611, 2862, 2917a, 3059, 3194, 3430, 3797, 3973, 3974a, 4249, 5079, 5180, 5363, 5811b

1360, 1375a

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

946. 93-15-2 Phenol, 2-methoxymethyl-4-(2-propenyl)- {eugenol, methyl-} 568b, 1741, 1743, 1744, 3265, 3300, 5512, 5537

947. 93-51-6 Phenol, 2-methoxy-4-methyl-{4-methylguaiacol} 568b, 1063-1066, 1068-1074, 1360, 1364, 1371, 1375, 1375a, 1375b, 1586, 2327c, 2543, 2767, 2773, 2775, 3266, 3410, 3553, 3557, 3712, 4249, 4796, 5811b

172a, 174b, 568b, 952, 1053, 1876, 1877a, 2014, 3266, 3370, 3430, 4249, 5811b

1360, 1375a

948. 2785-87-7 Phenol, 2-methoxy-4-propyl-90a, 2570, 3712, 5811b 1876, 1877a, 4249, 5811b

949. 19784-98-6 Phenol, 2-methoxy-5-(1-propenyl)-, (E)- 90a, 3712, 5811b

950. 1195-09-1 Phenol, 2-methoxy-5-methyl-90a, 3712 1876, 1877

951. 58539-27-8 Phenol, 2-methoxy-5-propyl-90a, 3712, 5811b

952. 29275-83-0 Phenol, 2-methoxy-6-(1-propenyl)-, (E)- 3712

953. 29275-82-9 Phenol, 2-methoxy-6-(1-propenyl)-, (Z)- 90a, 3712, 5811b

954. 2896-67-5 Phenol, 2-methoxy-6-methyl-90a, 3712, 5811b

955. 32073-24-8 Phenol, 2-methoxy-propyl-1884, 3746, 3747

956. 93526-86-4 Phenol, 2-methoxy-trimethyl-101, 1884, 3746, 3747, 4249, 5811b

5811b

957. 114-26-1 Phenol, 2-(1-methylethoxy)-, methylcarbamate {Undene®; Propoxur®}

1280, 2698, 3633, 4249, 4271a

958. 2417-10-9 Phenol, 2-phenoxy-1884, 3712, 3744

959. 88-32-4 Phenol, 3-(1,1-dimethyethyl)-4-methoxy-4570a

960. 621-34-1 Phenol, 3-ethoxy-2917a

961. 29760-89-2 Phenol, 3-ethyl-2-methoxy-5811, 5811a, 5811b

962. 150-19-6 Phenol, 3-methoxy-1626, 1879, 1882, 1884, 2598, 3308, 3712, 3764, 3765, 3797, 4414, 4796, 5011, 5811b

952, 1876, 1877a, 4249, 5811b

963. 5451-83-2 Phenol, 3-methoxy-, acetate 2601a

964. 713-68-8 Phenol, 3-phenoxy-568b, 1587, 1884, 3108, 3712, 3745, 4249, 5811b

965. 537-33-7 Phenol, 4-(3-hydroxy-1-propenyl)-2,6-dimethoxy-{sinapyl alcohol} 1102, 2338,3973, 4249, 4438a, 5811b

966. 458-35-5 Phenol, 4-(3-hydroxy-1-propenyl)-2-methoxy-{coniferyl alcohol} 596, 1879, 1881, 1883, 1884, 3712, 3828, 4249, 5811b

1102, 2338, 3973

(continued)

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

967. 32811-40-8 Phenol, 4-(3-hydroxy-1-propenyl)-2-methoxy-, (E)- 1879, 4249

968. 69056-21-9 Phenol, 4-(3-hydroxy-1-propenyl)-2-methoxy-, (Z)- 1879, 4249, 5811b

969. 59832-96-1 Phenol, 4-butyl-2-methoxy-90a, 3712, 5811b

970. 7786-61-0 Phenol, 4-ethenyl-2-methoxy-{4-vinylguaiacol}

101, 1063-1066, 1068-1075, 1089a, 1364, 1586, 1879, 1881, 1883, 1884, 1887a, 2524a, 2545, 2570, 2767, 3255, 3266, 3397, 3410, 3557, 3712, 3746, 3747, 4159, 4249, 5811b

172a, 174b, 937, 1053, 1587a, 1590a, 1876, 1877a, 1878, 2338, 2389, 2544, 2917a, 3266, 3430, 3547, 3549, 4249, 5811b

971. 2785-89-9 Phenol, 4-ethyl-2-methoxy-{ethylguaiacol}

568b, 1063-1066, 1068-1074, 1364, 1371, 1375, 1375b, 1586, 1587, 1884, 2327c, 2543, 2765-2767, 2769, 3266, 3410, 3557, 3559, 3712, 3746, 3747, 4249, 5034, 5811b

568b, 1876, 1877a, 2014, 2338, 3266, 3430, 4249, 5811b

972. 120550-71-2 Phenol, 4-ethyl-2-methoxy-5-methyl-90a, 3712, 5811b

973. 120550-70-1 Phenol, 4-ethyl-2-methoxy-6-methyl-90a, 3712, 5811b

974. 150-76-5 Phenol, 4-methoxy-414, 1586, 1626, 2387, 2570, 2598, 2767, 3255, 3257, 3265, 3555, 3712, 3764, 3797, 4319, 4414, 4796, 5011, 5811b

1876, 1877a, 2389, 2544, 3555, 5811b

2387, 3395

975. 831-82-3 Phenol, 4-phenoxy-4249

976. 2785-88-8 Phenol, 5-ethyl-2-methoxy-90a, 3712, 5811b

977. 5150-42-5 Phenol, 2,3-dimethoxy-568b, 2570, 3712, 4249 568b, 1877a, 4249

978. 20578-97-6 Phenol, 2,3-dimethoxy-4-ethyl-3712 1876, 1877a

979. 34883-01-7 Phenol, 2,3-dimethyl-5-methoxy-3712

980. 91-10-1 Phenol, 2,6-dimethoxy-{syringol} 568b, 1063-1066, 1068-1074, 1360, 1364, 1365, 1371, 1375, 1375a, 1375b, 1586, 1879, 1884, 2043, 2045, 2327c, 2387, 2543, 2545, 2598, 2601a, 2761, 2762, 2765-2767, 2773, 2775, 3266, 3302, 3394, 3410, 3553, 3557, 3712, 3797, 4249, 5811b

172a, 174b, 568b, 952, 1053, 1876, 1877, 2339, 2386, 2917a, 3266, 3430, 4249, 5811b

1360, 1375a, 2387, 3395

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

981. Phenol, 2,6-dimethoxy-ethenyl-3557, 4249

982. 28343-22-8 Phenol, 2,6-dimethoxy-4-ethenyl-1364, 1884, 2767, 2769, 3255, 3712

2338, 3430, 5811b

983. 14059-92-8 Phenol, 2,6-dimethoxy-4-ethyl-1879, 1884, 2543, 2773, 3712

3430, 5811b

984. 6638-05-7 Phenol, 2,6-dimethoxy-4-methyl-1586, 1884, 2543, 2570, 2769, 2767, 2773, 3557, 3712

1877a, 2386, 3430, 4249, 5811b

985. 20675-95-0 Phenol, 2,6-dimethoxy-4-(1-propenyl)-, (E)- 3712, 3557, 4249 2339, 3430

986. 26624-13-5 Phenol, 2,6-dimethoxy-4-(1-propenyl)-, (Z)- 3712 3430, 5811b

987. 6627-88-9 Phenol, 2,6-dimethoxy-4-(2-propenyl)- 1586, 1884, 2601a, 2767, 2769, 3557, 3712, 5811b

2338, 2339, 3430, 5811b

988. 2033-89-8 Phenol, 3,4-dimethoxy-568b, 3952, 4249

989. 500-99-2 Phenol, 3,5-dimethoxy-568b, 3712, 4249 568b, 1877, 4249

990. 2785-85-5 Phenol, 3,5-dimethyl-2-methoxy-90a, 1884, 3712, 5811b

991. 72312-07-3 Phenol, 4,5-dimethoxy-2-methyl-2917a

992. 7771-25-7 Phenol, 4,5-dimethyl-2-methoxy-90a, 3712, 5811b

993. 2896-66-4 Phenol, 4,6-dimethyl-2-methoxy-90a, 3712, 3746, 3747, 4249, 5811b

994. 123844-48-4 Phenol, 5,6-dimethyl-2-methoxy-90a

995. 31105-03-0 L-Phenylalanine, N-(1-deoxy-D-fructos-1-yl)- 1351, 2337, 4362

996. 2,6-Piperidinedione, methoxy-1371, 1586, 4249

997. 2,6-Piperidinedione, 3-methoxy-568b, 4249

998. 61892-70-4 2,6-Piperidinedione, 4-methoxy-1365, 2773, 2775, 3553, 4249, 5811b

999. 24946-64-3 Plastochromenol {solanachromene isomer}

1000. L-Proline, N-(1-deoxy-D-fructos-1-yl)- 3639

1001. 62137-28-4 L-Proline, 4-[(O-β-L-arabinofuranosyl-(1→2)-O-β-L-arabinofuranosyl-(1→2)-β-L-arabinofuranosyl)oxy]-, trans-

4249, 4429

1002. 62137-29-5 L-Proline, 4-[(O-β-L-arabinofuranosyl-(1→3)-O-β-L-arabinofuranosyl-(1→2)-O-β-L-arabinofuranosyl-(1→2)-β-L-ar abinofuranosyl) oxy]-, trans-

4249, 4429

1003. 7778-85-0 Propane, 1,2-dimethoxy-568b, 4249

1004. 77-76-9 Propane, 2,2-dimethoxy-568b, 4249

1005. 505-84-0 Propane, 1,1′-[methylenebis(oxy)]bis-{dipropoxymethane}

(C3H7O)2═CH2

1371, 4249

1006. 111-43-3 Propane, 1,1′-oxybis-{dipropyl ether} [H3C-(CH2)2]2═O

642, 4249

1007. 20390-21-0 1,2-Propanediol, 3-(furfuryloxy)- 568b, 1586, 2767, 3553, 4249

1008. 2034-60-8 1,2-Propanedione, 1-(4-hydroxy-3-methoxyphenyl)- 4249 5811b

1009. 1438-92-2 1,2-Propanedione, 1-(2-furanyl)- 568b, 2765, 2766, 3553, 4249, 5811b

568b, 3547, 4249, 5811b

1010. 1197-20-2 1,2-Propanedione, 1-(5-methyl-2-furanyl)- 568b, 3553, 3555, 4249 568b, 3547, 3555, 4249

(continued)

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

1011. 65416-14-0 Propanoic acid, 2-methyl-, 2-methyl-4-oxo-4H-pyran-3-yl ester 1053, 3266, 3370

1012. 69806-50-4 Propanoic acid, 2-(4-(5-trifluoromethyl-2-pyridyloxy)phenoxy)-, butyl ester {Fluazifop-butyl®}

F3C O

O O-(CH2)3-CH3N

3633, 4271a

1013. 935-13-7 Propanoic acid, 3-(2-furanyl)- 91b, 5811b

1014. 2544-06-1 Propanoic acid, 3-methoxy-1948, 4249

1015. 1456-08-2 Propanoic acid, 3-(5-methyl-2-furanyl)- 91b, 5811b

1016. 110053-58-2 1-Propanol, 2,2-bis(1-hydroxypropoxy)- HOCH2-C(CH3)= (OCH2CH2CH2OH)2

3553, 5811, 5811a, 5811b

1017. 108-61-2 1-Propanol, 2,2′-oxybis-[HOCH2-CH(CH3)]2=O

3553, 4249, 5811b

1018. 2396-61-4 1-Propanol, 3,3′-oxybis-(HOCH2-CH2-CH2)2=O

3553, 4249

1019. 110-98-5 2-Propanol, 1,1′-oxybis-(CH3-CHOH-CH2)2=O

3553, 4249, 5811b

1020. 110053-57-1 2-Propanol, 1,1-bis(2-hydroxypropoxy)- CH3-CHOH-CH= (OCH2CHOHCH3)2

3553, 5811, 5811a, 5811b

1021. 107-98-2 2-Propanol, 1-methoxy-3905, 4249

1022. 3194-15-8 1-Propanone, 1-(2-furanyl)- 568b, 1587, 2570, 2767, 2773, 4249, 5770, 5811b

1023. 1-Propanone, 1-(3-furanyl)- 2773, 4249

1024. 2-Propanone, 1-hydroxy-, 2-furoyl ester

COOCH2-CO-CH3O

1025. 122-84-9 2-Propanone, 1-(4-methoxyphenyl)- 172a, 174b, 174b, 568b, 1053, 3266

1026. 20194-70-1 2-Propanone, 1-(tetrahydro-4-methyl-2H-pyran-2-yl)- 568b, 2761, 2762, 2765, 2766, 4249

568b, 937, 3188, 3543, 3547, 3560, 3561, 4048

1027. 2-Propanone, 1-[tetrahydro-(2-methyl-5-methylethyl)-2-furanyl]- O

CH3

CH3 H3C

3219, 3545

1028. 38713-24-5 2-Propanone, 1-[tetrahydro-3-(1-methylethyl)-2-furanyl]-, trans-

O O

404, 568b. 943, 1156, 3205, 3219, 3543, 3547, 3550, 4090, 4249

1029. 39815-69-5 2-Propanone, 1-[tetrahydro-4-(1-methylethyl)-2-furanyl]- 5811b 3219, 4249

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

1030. 39815-68-4 2-Propanone, 1-[tetrahydro-6-methyl-3-(1-methylethyl)-2H-pyran2-yl]- {two isomers reported}

568b, 2761, 4249, 5811b 404, 568b, 937, 1063-1066, 1068-1074, 1590a, 2386, 2389, 2544, 3188, 3219, 3356, 3543, 3545, 3547, 3550, 3561, 4098a, 4249, 5811b

1031. 2-Propanone, 1-[tetrahydro-6-methyl-4-(1-methylethyl)-2H-pyran-2-yl]- 3217, 4249

1032. 2-Propanone, 1-(1,5-dimethyl-6,8-dioxabicyclo[3.2.1]oct-7-yl)-

O O

3547, 4249

1033. 6975-60-6 2-Propanone, 1-(2-furanyl)- 568b, 3555, 4249, 5811b 568b, 2917a, 3547, 3555, 4249, 5811b

1034. 5211-62-1 2-Propanone, 1-(2-methoxyphenyl)- 1586, 3266, 4249

1035. 2-Propanone, 1-(2-tetrahydrofuranyl)- 1360, 1375a 1360, 1375a

1036. 2-Propanone, 1-(3,4-dihydro-6-methylpyran-2-yl)- 3547, 4249

1037. 19037-58-2 2-Propanone, 1-(3,5-dimethoxy-4-hydroxyphenyl)- 3553, 3712 5811b

1038. 2503-46-0 2-Propanone, 1-(4-hydroxy-3-methoxyphenyl)- 568b, 1364, 1586, 1884, 2570, 2767, 3553, 3557, 3712, 4249, 5811b

568b, 3430, 4249, 5811b110053-51-5

1039. 13678-74-5 2-Propanone, 1-(5-methyl-2-furanyl)- 2570, 4249 2917a

1040. 50672-03-2 2-Propanone, 1-[5-(hydroxymethyl)-2-furanyl]- 568b, 1375, 3553, 4249, 5811b

1041. 31704-79-7 2-Propenal, 2-methyl-3-(5-methyl-2-furanyl)- 568b, 1587, 4249, 5811b

1042. 874-66-8 2-Propenal, 3-(2-furanyl)-2-methyl-1587, 4249, 5811b

1043. 1504-74-1 2-Propenal, 3-(2-methoxyphenyl)- 568b, 4249

1044. 42369-86-8 2-Propenamide, N,N′-1,4-butanediylbis[3-(4-hydroxy3-methoxyphenyl)]-

4249, 4769, 5811b

1045. 557-31-3 1-Propene, 3-ethoxy-{allyl ethyl ether} 2506, 2507, 4249, 4964, 5811b

3186, 3188, 4249

2506, 2507

1046. 2316-26-9 2-Propenoic acid, 3-(3,4-dimethoxyphenyl)- 2389, 2544, 4249, 5811b

1047. 539-47-9 2-Propenoic acid, 3-(2-furanyl)- 91b, 5811b

1048. 82826-13-9 2-Propenoic acid, 3-(2-furanyl)-2-methyl-, ethyl ester 568b, 4249

1049. 2-Propenoic acid, 3-(2-furanylmethyl)-2-methyl-, ethyl ester 568b, 4249

(continued)

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

1050. 17093-82-2 2-Propenoic acid, 3-[4-(β-D-glucopyranosyloxy)- 3-hydroxyphenyl]- {1-O-caffeoylglucose}

COOH

Glucose-O

3797, 3974a, 4402

1051. 7196-71-6 2-Propenoic acid, 3-[4-(β-D-glucopyranosyloxy)- 3-methoxyphenyl]- {1-O-feruloylglucose}

H3CO

3797, 3974a, 4249, 4402, 5811, 5811b

14364-12-6

1052. 14364-05-7 2-Propenoic acid, 3-[4-(β-D-glucopyranosyloxy)phenyl]- 2023, 4249 1053. 7361-90-2 2-Propenoic acid, 3-(3,5-dimethoxy-4-hydroxyphenyl)-,

(Z)- {cis-sinapic acid} 1626 1102, 3748,

3749, 3751, 4249, 4624

1054. 7362-37-0 2-Propenoic acid, 3-(3,5-dimethoxy-4-hydroxyphenyl)-, (E)- {trans-sinapic acid}

OCH3

COOHH3CO

1626, 1884, 3302, 3712, 3797, 4249, 4377

1102, 3748, 3749, 3751, 4249

1055. 537-73-5 2-Propenoic acid, 3-(3-hydroxy-4-methoxyphenyl)- 3712, 4113, 4249

1056. 25522-33-2 2-Propenoic acid, 3-(3-hydroxy-4-methoxyphenyl)-, (E)- 3712, 5811b

1057. 1782-55-4 2-Propenoic acid, 3-(4,5-dihydroxy-3-methoxyphenyl)- {5-hydroxyferulic acid}

1058. 1135-24-6 2-Propenoic acid, 3-(3-hydroxy-4-methoxyphenyl)- {cinnamic acid, 3-hydroxy-4-methoxy-; ferulic acid}

3712, 5811b 5811b

1059. 530-59-6 2-Propenoic acid, 3-(4-hydroxy-3,5-dimethoxyphenyl)- 5811, 5811b

1060. 537-98-4 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, (E)- {trans-ferulic acid}

COOHH3CO

1626, 1842, 1884, 2216, 2939, 3255, 3257, 3265, 3555, 3749, 3797, 4249, 4377, 5811b

404, 1102, 1626, 1884, 2216, 2389, 2544, 2939, 2954, 3103, 3161, 3555, 3748, 3749, 3751, 3797, 3973, 3974a, 4249, 4377

1061. 1014-83-1 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, (Z)- {cis-ferulic acid}

HO COOH

H3CO

1626, 1842, 2216, 2939, 3255, 3257, 3302, 3712, 3741, 3743, 3749, 4249, 4377

1102, 1626, 2216, 2389, 2544, 2939, 2954 3103, 3161, 3748, 3749, 3751, 3797, 3973, 3974a

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

1062. 2309-07-1 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, methyl ester {ferulic acid, methyl ester}

3712, 4249, 4553a 5811b

1063. 17570-26-2 2-Propenoic acid, 3-(3-methoxyphenyl)-, (E)- 2388, 4249 3561, 3797

1064. 14779-25-0 2-Propenoic acid, 3-(5-methyl-2-furanyl)- 91b, 5811b

1065. 90-50-6 2-Propenoic acid, 3-(3,4,5-trimethoxyphenyl)- 2389, 2544, 5811b

1066. 2983-65-5 2-Propen-1-one, 1-(4-hydroxy-3-methoxyphenyl)- 4249 5811b

1067. 525-79-1 1H-Purin-6-amine, N-(2-furanylmethyl)- 3973, 4249, 4509

1068. 56159-42-3 7H-Purin-6-amine, 7-β-D-glucopyranosyl-N-(phenylmethyl)- 4249, 4603 1069. 38477-23-5 7H-Purin-6-amine, 7-D-glucofuranosyl-N-(phenylmethyl)- 4249, 4603

1070. 54538-20-4 7H-Purin-6-amine, 7-D-glucosyl-N-(phenylmethyl)- 4249, 4620

1071. 25512-65-6 2H-Pyran, dihydro-157, 2767, 2799a, 4249 3973, 4249, 4807

1072. 110-87-2 2H-Pyran, 3,4-dihydro-

6 O

4249 5811b

1073. 10141-72-7 2H-Pyran, 2-methyltetrahydro-3186, 4249

1074. 142-68-7 2H-Pyran, tetrahydro-

6 O

1140, 1374, 1375a, 1377, 1378, 1413, 1416, 2767, 3302, 3308, 3557, 3797, 4249, 4319, 5811b

3561 1375a, 1377, 1378

1075. 16409-43-1 Pyran, tetrahydro-4-methyl-2-(2-methylpropen-1-yl)- {rose oxide} 174b, 568b, 3266, 4249

1076. 100-73-2 2H-Pyran-2-carboxaldehyde, 3,4-dihydro-{acrolein dimer} 568b, 1587, 3169, 4249, 5811b

404, 568b, 4249

1077. 70898-35-0 2H-Pyran-2-carboxaldehyde, 3,4-dihydro-6-hydroxy-3-oxo-1378 2939, 3797, 4249

1078. 9046-38-2 2-Pyrancarboxylic acid, 3,4,5,6-tetrahydroxytetrahydro-{oxane-2-carboxylic acid, 3,4,5,6-tetrahydroxy-; D-galacturonan}

COOH

HO O

5811, 5811b

1079. 85373-77-9 4H-Pyran-3-carboxylic acid, 5,6-dihydro-2,6-dimethyl-, methyl ester 568b, 4249

(continued)

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

1080. 2H-Pyran-4-methanol, 3,4-dihydro-2-hydroxy-

CH2OH

1081. 61892-96-4 2H-Pyran-6-methanol, 3,4-dihydro-3-hydroxy-568b, 3553, 4249

1082. 19752-84-2 2H-Pyran-3-ol, tetrahydro-568b, 3553, 4249, 5811b 3405

1083. 121198-47-8 Pyranone, dimethyl-4249

1084. 2H-Pyran-2-one, tetrahydro-3,4-epoxy-5-hydroxy-1375a (0), 1377 (0) 1375a, 1377

1085. 2H-Pyran-2-one, tetrahydro-methoxy-1375a (0), 1377 (0) 1375a, 1377

1086. 28743-04-6 2H-Pyran-3(4H)-one

6 O

4054, 4249 5811b

1087. 23462-75-1 2H-Pyran-3(4H)-one, dihydro-4249, 5811b 3402, 3404, 4249

1088. 121197-11-3 2H-Pyran-3(4H)-one, dihydro-4-(hydroxymethyl)- 4249 5811b

1089. 65712-87-0 2H-Pyran-3(4H)-one, dihydro-6-methoxy-4249, 5811b 3404, 4249

1090. 43152-89-2 2H-Pyran-3(4H)-one, dihydro-6-methyl-3404, 4249

1091. 98166-23-5 2H-Pyran-3(6H)-one

6 O

4249 5811b

1092. 108-97-4 4H-Pyran-4-one

1352, 5811b

1093. 84302-42-1 4H-Pyran-4-one, 2,3-dihydro-4249 5811b

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

1094. 28564-83-2 4H-Pyran-4-one, 2,3-dihydro-3,5-dihydroxy-6-methyl-

H3C O

568b, 1089a, 1134, 1138, 1351, 1352, 1360, 1375, 1375a, 1375b, 1882, 1887a, 2337, 2493, 2524a, 2543, 2570, 2601a, 2761, 2762, 2765, 2766, 2773, 2857, 3394, 3397, 3553, 3557, 3828, 4249, 5811b

568b, 2339b, 2917a, 3549, 4249, 5811b

1360, 1375a, 3402, 3405

1095. 6380-97-8 4H-Pyran-4-one, 2,3-dihydro-5-hydroxy-2-(hydroxymethyl)- 3553, 4249 3430, 5811b

1096. 38877-21-3 4H-Pyran-4-one, 2,3-dihydro-5-hydroxy-6-methyl-1134, 1138, 4249

1097. 131524-09-9 4H-Pyran-4-one, 2,6-diethyl-3-hydroxy-90b, 4249, 5811b

1098. 1004-36-0 4H-Pyran-4-one, 2,6-dimethyl-2507, 4249

1099. 4940-17-4 4H-Pyran-4-one, 2-butyl-3-hydroxy-90b, 4249, 5811b

1100. 131524-16-8 4H-Pyran-4-one, 2-butyl-3-hydroxy-6-methyl-90b, 4249, 5811b

1101. 4940-11-8 4H-Pyran-4-one, 2-ethyl-3-hydroxy-{ethylmaltol} 90b, 568b, 3266, 4249, 5811b

172a, 174b, 568b, 1053, 3219, 3266, 3370, 4249

1102. 131524-08-8 4H-Pyran-4-one, 2-ethyl-3-hydroxy-5,6-dimethyl-90b, 4249, 5811b

1103. 131524-04-4 4H-Pyran-4-one, 2-ethyl-3-hydroxy-5-methyl-90b, 4249, 5811b

1104. 22639-24-3 4H-Pyran-4-one, 2-ethyl-3-hydroxy-6-methyl-90b, 4249, 5811b

1105. 61892-88-4 4H-Pyran-4-one, 2-hydroxy-3-methyl-3410, 3553, 4249

1106. 61892-87-3 4H-Pyran-4-one, 2-hydroxy-5-methyl-1351, 1352, 3553, 4249

1107. 4H-Pyran-4-one, 2-hydroxymethyl-3,5,6-trihydroxy-1375a (0), 1377 (0), 4249

1375a, 1377, 4249

1108. 4H-Pyran-4-one, 2-methyl-3,5,6-trihydroxy-1375a (0), 1377 (0) 1375a, 1377

1109. 29943-42-8 4H-Pyran-4-one, 2,3,5,6-tetrahydro-; 4H-pyran-4-one, tetrahydro-568b, 4249

1110. 488-18-6 4H-Pyran-4-one, 3,5-dihydroxy-568b, 1351, 1375a, 1377, 1586, 2769, 4249

1375a, 1377

1111. 4H-Pyran-4-one, 2,5-dihydroxy-3-methyl-1351, 1352

1112. 61892-86-2 4H-Pyran-4-one, 3,5-dihydroxy-2,6-dimethyl-568b, 1375, 1375b, 2767, 3553, 3557, 4249

(continued)

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

1113. 1073-96-7 4H-Pyran-4-one, 3,5-dihydroxy-2-methyl-{5-hydroxymaltol} 568b, 1089a, 1351, 1352, 1360, 1375, 1375a, 1375b, 1377, 1882, 1856, 1887a, 2524a, 2761, 2762, 2765-2767, 2777, 3394, 3410, 3553, 3557, 4249, 5811b

568b, 2389, 2544, 3430, 4249, 5811b

1360, 1375a, 1377, 3402, 3404, 3405

1114. 4H-Pyran-4-one, 3,5-dihydroxymethyl-2,6-dimethyl-1375, 1375b, 2767, 4249

1115. 496-63-9 4H-Pyran-4-one, 3-hydroxy-568b, 1351, 1352, 1375, 1375a, 1375b, 1377, 1586, 2767, 3553, 3557, 4249, 5811b

1375a, 1377, 3401, 3402, 3404, 3405, 4249

1116. 40311-00-0 4H-Pyran-4-one, 3-hydroxy-2-(1-methylethyl)- 90b, 4249, 5811b

1117. 4940-18-5 4H-Pyran-4-one, 3-hydroxy-2-(1-methylpropyl)- 90b, 4249, 5811b

1118. 131524-11-3 4H-Pyran-4-one, 3-hydroxy-2-(2-methylbutyl)- 90b, 4249, 5811b

1119. 76015-10-6 4H-Pyran-4-one, 3-hydroxy-2-(2-methylpropyl)- 90b, 4249, 5811b

1120. 131524-12-4 4H-Pyran-4-one, 3-hydroxy-2-(3-methylbutyl)- 90b, 4249, 5811b

1121. 131524-05-5 4H-Pyran-4-one, 3-hydroxy-2,5,6-trimethyl-90b, 4249, 5811b

1122. 131524-02-2 4H-Pyran-4-one, 3-hydroxy-2,5-dimethyl-90b, 4249, 5811b

1123. 2298-99-9 4H-Pyran-4-one, 3-hydroxy-2,6-dimethyl-90b, 4249, 5811b

1124. 4H-Pyran-4-one, 3-hydroxymethyl-1582

1125. 118-71-8 4H-Pyran-4-one, 3-hydroxy-2-methyl-{maltol}

568b, 1131, 1351, 1352, 1375, 1375a, 1375b, 1377, 1378, 1586, 1881, 1884, 2570, 2767, 2777, 3266, 3397, 3553, 3555, 3557, 4249, 5811b

172a, 174d, 568b, 965, 1053, 1590a, 2337, 2339b, 2386, 2389, 2544, 2917a, 3266, 3430, 3543, 3555, 3560, 3561, 5811b

1375a, 1377, 1378, 3401, 3402, 3404, 3405

1126. 131524-10-2 4H-Pyran-4-one, 3-hydroxy-2-methyl-6-propyl-90b, 4249, 5811b

1127. 131524-13-5 4H-Pyran-4-one, 3-hydroxy-2-pentyl-90b, 4249, 5811b

1128. 4940-16-3 4H-Pyran-4-one, 3-hydroxy-2-propyl-90b, 4249, 5811b

1129. 42508-10-1 4H-Pyran-4-one, 3-hydroxy-5-methyl-568b, 4249

1130. 131524-07-7 4H-Pyran-4-one, 3-hydroxy-6-methyl-2-(1-methylethyl)- 90b, 4249, 5811b

1131. 131524-14-6 4H-Pyran-4-one, 3-hydroxy-6-methyl-2-(1-methylpropyl)- 90b, 4249, 5811b

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

1132. 131524-15-7 4H-Pyran-4-one, 3-hydroxy-6-methyl-2-(2-methylpropyl)- 90b, 4249, 5811b

1133. 40861-87-8 4H-Pyran-4-one, 3-hydroxy-6-methyl-2-propyl-90b, 4249, 5811b

1134. 50671-50-6 4H-Pyran-4-one, 3-methyl-1375, 1375b, 4249

1135. 131524-03-3 4H-Pyran-4-one, 5-hydroxy-2,3-dimethyl-90b, 5811b

1136. 644-46-2 4H-Pyran-4-one, 5-hydroxy-2-methyl-; 4H-pyran-4-one, 3-hydroxy-6-methyl-{allomaltol}

568b, 1351, 1352, 1364, 2601a, 3553, 4249, 5811b

1137. 131524-06-6 4H-Pyran-4-one, 6-ethyl-3-hydroxy-2-methyl-90b, 4249, 5811b

1138. 131524-17-9 4H-Pyran-4-one, 6-ethyl-3-hydroxy-2-propyl-90b, 4249, 5811b

1139. 499-78-5 4H-Pyran-4-one-2-carboxylic acid, 5-hydroxy-1375a (0), 1377 (0) 2544, 4249 1375a, 1377

1140. 4H-Pyran-4-one-2-carboxylic acid, 5-hydroxy-, (1-methylethyl) ester

1375a (0), 1377 (0) 1375a, 1377

1141. 25680-58-4 Pyrazine, 2-ethyl-3-methoxy-1053, 3266

1142. Pyrazine, 2-ethyl-5-methoxy-1053, 3266

1143. 67845-38-9 Pyrazine, 2-ethyl-6-methoxy-1053, 3266

1144. 32736-95-1 Pyrazine, 2-furanyl-568b, 1351, 1587a, 2727, 2731, 2735, 2799a, 3410, 3491, 4249, 5811b

568b, 3547, 4249

1145. 32737-01-2 Pyrazine, 2-(2-furanyl)-3-methyl-568b, 4249

1146. 29460-98-8 Pyrazine, 3-furanyl-1587, 2799a, 4249, 5811b

1147. 36238-34-3 Pyrazine, 5-(2-furanyl)-2,3-dimethyl-; pyrazine, 2-(2-furanyl)- 5,6-dimethyl-

1351, 2731, 2735, 4249, 5811b

1148. 27610-38-4 Pyrazine, 2-(2-furanyl)-5-methyl-568b, 1351, 1587a, 2543, 2545, 2724, 2727, 2731, 2732, 2735, 2773, 2775, 3255, 3410, 3491, 3553, 4249, 5811b

568b, 2724, 3491, 3547, 4249

1149. 32737-03-4 Pyrazine, 2-(2-furanyl)-6-methyl-568b, 1075, 1351, 1587a, 2727, 2731, 2735, 3410, 3491, 4249, 5811b

568b, 3547, 4249

(continued)

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

1150. 29461-10-7 Pyrazine, 2-(3-furanyl)-5-methyl-2775, 4249

1151. 3149-28-8 Pyrazine, methoxy-1053, 3266, 4249

1152. 2847-30-5 Pyrazine, 3-methoxy-2-methyl-172a, 174b, 568b, 1053, 3266, 3370, 4249

1153. 2882-22-6 Pyrazine, 5-methoxy-2-methyl-172a, 174b, 1053, 3266, 4249

1154. 2882-21-5 Pyrazine, 6-methoxy-2-methyl-172a, 174b, 1053, 3266, 4249

1155. 24683-00-9 Pyrazine, 2-methoxy-3-methylpropyl-568b, 1053, 3266, 4249

1156. Pyrazinecarboxaldehyde, 5-(2-furanyl)-3-methyl-568b, 3547, 4249

1157. 61771-67-3 3-Pyridinamine, 6-methoxy-N-methyl-568b, 3553, 4249

1158. 14529-53-4 Pyridine, 2-ethoxy-568b, 4249

1159. 1628-89-3 Pyridine, 2-methoxy-568b, 2775, 4249, 4570a

1160. 114-91-0 Pyridine, 2-(2-methoxyethyl)- 568b, 4249

1161. 7295-76-3 Pyridine, 3-methoxy-568b, 1371, 1587, 4249, 5034, 5811b

568b, 2917a, 4249, 5811b

1162. 78210-42-1 Pyridine, 3-methoxy-5-methyl-568b, 1587, 4249, 5811b

1163. 78210-88-5 Pyridine, 3-[1-(5-ethyl-2-furanyl)-1H-pyrrol-2-yl]- 568b, 1587, 4249, 5811b

1164. 78210-87-4 Pyridine, 3-[1-[2-(2-furanyl)ethyl]-2-pyrrolidinyl]-, (S)- 568b, 1587, 4249, 5811b

1165. 78210-85-2 Pyridine, 3-[1-(2-furanylmethyl)-2-pyrrolidinyl]-, (S)- 568b, 1371, 1587, 2773, 2775, 3410, 4249, 5811b

1166. 88111-63-1 Pyridine, 3-(1-methylethoxy)- 568b, 4249

1167. 78210-86-3 Pyridine, 3-[1-[(5-methyl-2-furanyl)methyl]-2-pyrrolidinyl]-, (S)- 568b, 1587, 4249, 5811b

1168. 78210-89-6 Pyridine, 3-[1-(5-propyl-2-furanyl)-1H-pyrrol-2-yl]- 568b, 1587, 4249, 5811b

1169. 78210-45-4 Pyridine, 3-[2,5-dihydro-1-[(5-methyl-2-furanyl)methyl]- 1H-pyrrol-2-yl]-

568b, 1587, 4249, 5811b

1170. 78210-46-5 Pyridine, 3-[(5-methyl-2-furanyl)methyl]- 568b, 1587, 4249, 5811b

1171. 78210-50-1 Pyridine, 3-(tetrahydro-2-furanyl)- 1587, 4249, 5811b

1172. 70199-60-9 Pyridine, 4-(methoxymethyl)- 568b, 1587, 4249, 5811b

1173. 55270-47-8 Pyridine, 5-methoxy-2-methyl-568b, 1587, 4249, 5811b

1174. 60655-87-0 Pyridinium, 1-α-L-arabinopyranosyl-3-carboxy-4249, 4738 1175. 35323-45-6 Pyridinium, 3-carboxy-1-β-D-glucopyranosyl-, hydroxide

{trigonelline}

1858a, 4249

1176. 3589-73-9 3H-Pyrido[3,4-b]indole, 4,9-dihydro-6-methoxy-1-methyl-5811

1177. 304-21-2 3H-Pyrido[3,4-b]indole, 4,9-dihydro-7-methoxy-1-methyl-{harmaline}

CH3

NH3C

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

1178. 3589-72-8 9H-Pyrido[3,4-b]indole, 6-methoxy-1-methyl-5811a

1179. 442-51-5 9H-Pyrido[3,4-b]indole, 7-methoxy-1-methyl-{harmine}

5811, 5811a, 5811b

1180. 1H-Pyrrole, 1-(2-furanyl)- 2731, 2735, 4249

1181. 13678-52-9 1H-Pyrrole, 1-[(5-methyl-2-furanyl)methyl]- 568b, 1386, 4249

1182. 1438-94-4 1H-Pyrrole, 1-(2-furanylmethyl)- 568b, 1587a, 2727, 3410, 3491, 4249, 5811b

568b, 2336, 4249

1183. 84499-92-3 1H-Pyrrole-1-acetic acid, 2-(ethoxymethyl)-5-formyl-4249, 4573a, 5811b

1184. 13788-32-4 1H-Pyrrole-2-carboxaldehyde, 1-(2-furanylmethyl)- 404, 568b, 3547, 3555, 4249

1185. 61893-12-7 Pyrrolidine, 1-(2-furanylmethyl)- 568b, 3410, 3553, 3559, 4249

1186. 78504-05-9 Pyrrolidine, 1-(2-furoyl)- 568b, 4249

1187. Pyrrolidine, 1-(2-furoyl-5-methyl)- 568b, 4249

1188. 61480-99-7 Pyrrolidine, 1-[(5-methyl-2-furanyl)methyl]- 568b, 3410, 3553, 3559, 4249

1189. Quinoline, 5-amino-6,8-dimethoxy-2917a

1190. Quinoline, 5-amino-2-hydroxymethyl-6-methoxy-2917a

1191. 6931-16-4 Quinoline, 2-methoxy-568b, 4249

1192. 6931-17-5 Quinoline, 3-methoxy-568b, 4249

1193. 5263-87-6 Quinoline, 6-methoxy-568b, 4249, 5811

1194. 4964-76-5 Quinoline, 7-methoxy-568b, 4249

1195. 938-33-0 Quinoline, 8-methoxy-568b, 4249

1196. 6416-57-5 Resinol, brown

NH2

N N-

Resinol Resinol, red

H3CO

Resinol, yellow

N N N(CH3)2-

5079, 5381

69772-40-3

60-11-7

(continued)

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

1197. Rhamnitol, 2,4-di-O-methyl-3669

1198. Rhamnitol, 3,4-di-O-methyl-3669

1199. Rhamnitol, 3-O-methyl-3669

1200. Rhamnitol, 2,3,4-tri-O-methyl-3669

1201. 39280-21-2 (1→2)-L-Rhamno-(1→4)-α-D-galacturonan 5811, 5811b 1202. 2718-25-4 Rheadan, 8-β-methoxy-6-methyl-

2,3,10,11-[methylenebis(oxy)]- {rhoeadine}

16 O

CH3

H3CO

3763, 5079

1203. 62574-27-0 Spiro[4.5]dec-6-en-8-one, 2-[1-[(β-D-glucopyranosyloxy)methyl]ethenyl]-6,10-dimethyl-

CH2 CH3

CH3

77, 1156, 4090, 4249

1204. 62574-29-2 Spiro[4.5]dec-6-en-8-one, 2-[2-(β-D-glucopyranosyloxy)- 1-hydroxy-1-methylethyl]-6,10-dimethyl-

CH3

77, 1156, 4090, 4249

1205. 62623-87-4 Spiro[4.5]dec-6-en-8-one, 2-[2-(β-D-glucopyranosyloxy)- 1-hydroxy-1-methylethyl]-6,10-dimethyl-

77, 1156, 4090, 4249

1206. 62574-25-8 Spiro[4.5]dec-6-en-8-one, 9-(β-D-glucopyranosyloxy)- 6,10-dimethyl-2-(1-methylethenyl)-, [5S-[5α(S*),9α,10β]]-

CH3 CH2

CH3

H3C

77, 1156, 4090, 4249

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

1207. 162188-94-5 Spiro[benzofuran-6(2H),2′-[1,3]dioxolan]- 2-one, 4,5,7,7a-tetrahydro4,4,7a-trimethyl-, (±)-

CH3

O O

H3C

1208. 5989-24-2 Spiro[furan-2(3H),2′(1′H)-naphtho[2,1-b]furan]- 5(4H)-one, decahydro-3,3′a,6′,6′,9′a-pentamethyl-{α-levantenolide}

O H3C

H3C CH3

CH3

323, 799, 801, 1173, 1352, 1373, 2722, 3251, 3302, 3308, 3797, 3971, 4341, 5811b

1149, 1149a, 1156, 1173, 1290, 1299, 1300, 1352, 2308, 2939, 3797, 3804, 3971, 3973, 3974a, 4090, 4319, 4341, 5811b

30987-48-5

1209. 1235-78-5 Spiro[furan-2(5H),2′(1′H)-naphtho[2,1-b]furan]- 5-one, 3′a,4′,5′,5′a,6′,7′,8′,9′,9′a,9′b-decahydro3,3′a,6′,6′,9′a-pentamethyl-, [2′S-(2′α,3′aα,5′aβ,9′aα,9′bβ)]- {β-levantenolide}

H3C CH3

CH3

CH3 CH3

323, 799, 801, 1173, 1373, 3251, 3302, 3308, 3797, 3971,4319, 4341, 5811b

1149, 1149a, 1156, 1173, 1290, 1299, 1300, 2308, 2939, 3797, 3804, 3971, 3973, 3974a, 4090, 4319, 4341, 5811b

1210. Spiro[furan-2(5H),2′(1′H)-naphtho[2,1-b]furan]- 5-one, dodecahydro-3,3′a,6′,6′,9′a-pentamethyl-{α2-levantanolide}

1149, 1149a, 1156, 1300, 2308, 3973, 3974a, 4090

(continued)

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

1211. 9005-25-8 Starch 5811b 69, 120, 248, 385, 385a, 420, 535, 677b, 722, 963, 1063-1066, 1068-1074, 1266, 1267, 1289, 1329, 1330, 1333, 1933a, 2079, 2154, 2195, 2270, 2283, 2338, 2356, 2394a, 2395, 2529, 2543, 2545, 2688, 2761, 2762, 2764-2766, 2914, 2939, 2947c, 3059, 3087, 3334, 3372, 3450, 3551, 3592, 3797, 3871, 3973, 3974a, 3974b, 4249, 4261, 4262, 4275, 5079, 5108, 5109, 5126, 5189, 5194, 5298, 5344, 5449, 5468, 5767, 5811b, 5831, 5843, 5866, 5896

1212. 39341-47-4 Starch, labeled with 13C {starch-13C} 976a, 4249, 4720

1213. 70226-57-2 Starch, labeled with 14C {starch-14C} 2764

1214. Tergitol ether Ia 1378 (0) 1378

1215. Tergitol ether IIa 1378 (0) 1378

1216. Tergitol ether IIIa 1378 (0) 1378

1217. Tergitol ether IVa 1378 (0)

1218. L-Threonine, N-(1-deoxy-D-fructos-1-yl)- 1351, 2337

1219. 50-89-5 Thymidine

O N

CH3

OHHOCH2

3973, 4249

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

1220. 55219-65-3 1H-1,2,4-Triazol-1-ethanol, 8-(4-chlorophenoxy)-α-(1,1-dimethylethyl)- {Triadimenol®}

928a

1221. 123-63-7 1,3,5-Trioxane, 2,4,6-trimethyl-{paraldehyde; acetaldehyde trimer}

O O

CH3

156, 157, 568b, 4249

1222. 34393-22-1 L-Tyrosine, N-(1-deoxy-D-fructos-1-yl)- 1351, 2337, 4362

1223. 152209-56-8 6,10-Undecadien-2-one, 8-hydroxy-8-methyl-5-(1-methylethyl)- 11-(tetrahydro-2-methyl-2-furanyl)-

1224. 160115-56-0 6-Undecen-2-one, 10-(acetyloxy)-8,11-dihydroxy-8-methyl5-(1-methylethyl)- 11-(tetrahydro-5-hydroxy-2-methyl-2-furanyl)-

1225. 3060-89-7 Urea, N′-(4-bromophenyl)-N′-methoxy-N′-methyl-{Patoran®} 822, 4249, 21A19 822, 3633, 4249, 4271a, 21A19

1226. 19937-59-8 Urea, N′-(3-chloro-4-methoxyphenyl)-N,N-dimethyl-{Metoxuron®}

622, 3633, 4249, 4271a

1227. 1746-81-2 Urea, N′-(4-chlorophenyl)-N-methoxy-N-methyl-{Linuron®, 30% of Molipan®}

822, 4249, 21A19 822, 3633, 4249, 4271a, 21A19

1228. 330-55-2 Urea, N′-(3,4-dichlorophenyl)-N-methoxy-N-methyl-{Monolinuron®, 20% of Molipan®}

822, 4249, 21A19 822, 3633, 4249, 4271a, 21A19

1229. 58-96-8 Uridine

O N O

OHOH

HOCH2

3973, 4249

1230. 133-89-1 Uridine 5′-(trihydrogen diphosphate), P′-α-D-glucopyranosyl ester 4249, 4489, 4580

1231. 3616-06-6 Uridine 5′-(trihydrogen diphosphate), P′-α-D-xylopyranosyl ester 429b, 4249 1232. 19253-25-9 Uridine 5′-(trihydrogen pyrophosphate), mono(6-

deoxymannopyranosyl) ester 4249, 4458

(continued)

Name (per CA Collective Index)

References

CAS No. Tobacco Smoke Tobacco

Tobacco Substitute

Smoke

1233. 58-97-9 5′-Uridylic acid

429b, 4249, 4474

1234. L-Valine, N-(1-deoxy-D-fructos-1-yl)- 1351, 2337, 4362

1235. 102851-06-9 Valine, N-(2-chloro-4-(trifluoromethyl)phenyl)-, cyano(3phenoxyphenyl)methyl ester {Fluvalinate®}

F3C CH3H3C

H N

O CN

O O

904, 2346, 3585e

1236. 92-83-1 9H-Xanthene {dibenzopyran}

9 2114, 2767, 3514, 4249, 5811b

4249, 4788

1237. 6279-07-8 9H-Xanthene, 2-methyl-1508, 4249 3541, 4249

1238. 90-47-1 9H-Xanthen-9-one {xanthone} 246, 247, 4249

1239. 9014-63-5 Xylan 842, 2070, 2850, 2939, 3371, 3666, 3797, 3973, 3974a, 4249, 5811b

1240. Xylan, 4′-O-methylglucuronyloxy-4249, 4584 1241. 58-86-6 Xylose

2145, 2939, 3302, 4249, 5580, 5811, 5811a, 5811b

120, 2070, 2270, 3079, 3797, 3973, 3974a, 4249, 5768, 5785, 5811, 5811a, 5811b

25990-60-7

1242. 31178-70-8 α-D-Xylose 3075, 3667, 3973, 3974a, 4249

1243. 31178-71-9 β-D-Xylose 3667, 3973, 3974a, 4249

Note: The symbol (0) indicates the component identified in tobacco substitute smoke was not detected in tobacco smoke.