ABSTRACT
CASRN: 110-43-0; DOT: 1110; DOT label: Combustible liquid; molecular formula: C7H14O; FW: 114.19; RTECS: MJ5075000; Merck Index: 12, 4698 Physical state, color, and odor: Colorless liquid with a banana-like odor. Can be detected at a concentration of 140 µg/kg (Buttery et al., 1969a). Cometto-Muñiz et al. (2000) reported nasal pungency threshold concentrations ranging from approximately 195 to 935 ppm. An odor threshold concentration of 6.8 ppbv was reported by Nagata and Takeuchi (1990). Melting point (°C): -35.5 (Weast, 1986) -27 (quoted, Verschueren, 1983) Boiling point (°C): 151.4 (Weast, 1986) Density (g/cm3): 0.8197 at 15 °C (Sax and Lewis, 1987) 0.81537 at 20 °C (quoted, Riddick et al., 1986) 0.8110 at 25.00 °C (Zhao et al., 2001) Diffusivity in water (x 10-5 cm2/sec): 0.72 at 20 °C using method of Hayduk and Laudie (1974) Flash point (°C): 39.2 (NIOSH, 1997) Lower explosive limit (%): 1.1 at 66.7 °C (NIOSH, 1997) Upper explosive limit (%): 7.9 at 122.1 °C (NIOSH, 1997) Henry’s law constant (x 10-4 atm⋅m3/mol): 1.44 at 25 °C (Buttery et al., 1969) 1.69 at 25 °C (gas stripping-GC, Shiu and Mackay, 1997) 1.37 at 25 °C (multiple headspace-GC, Brachet and Chaintreau, 2005) 1.59 at 25 °C (batch stripping method-GC, Kim et al., 2000) 1.50 at 27 °C (headspace SPME-GC, Jung and Ebeler, 2003) 3.96 at 37 °C (static headspace-GC, van Ruth et al., 2001) 3.59 at 37 °C (static headspace-GC, Bylaite et al., 2004) Interfacial tension with water (dyn/cm): 12.4 at 25 °C (Donahue and Bartell, 1952)
9.33 (NIOSH, 1997) Soil organic carbon/water partition coefficient, log Koc: Unavailable because experimental methods for estimation of this parameter for aliphatic ketones are lacking in the documented literature Octanol/water partition coefficient, log Kow: 2.03 (quoted, Sangster, 1989) 1.98 at 25 °C (generator column-HPLC, Tewari et al., 1982; generator column-HPLC/GC, Wasik
et al., 1981, 1983) Solubility in organics: Miscible with organic solvents (Hawley, 1981) Solubility in water: 4,339 mg/L at 20 °C (Mackay and Yeun, 1983) In wt %: 0.44 at 20 °C, 0.43 at 25 °C, 0.40 at 30 °C (Ginnings et al., 1940) 35.7 mM at 25.0 °C (generator column-HPLC, Tewari et al., 1982; generator column-HPLC/GC,
Wasik et al., 1981, 1983) In wt %: 0.649 at 0 °C, 0.535 at 9.7 °C, 0.436 at 19.8 °C, 0.358 at 30.7 °C, 0.343 at 39.7 °C, 0.336
at 49.8 °C, 0.333 at 60.2 °C, 0.314 at 70.1 °C, 0.348 at 80.2 °C, 0.353 at 90.5 °C (shake flaskGC, Stephenson, 1992)
Vapor density: 4.67 g/L at 25 °C, 3.94 (air = 1) Vapor pressure (mmHg at 20 °C): 3 (NIOSH, 1997) 2.6 (Hawley, 1981) Environmental fate: Biological. Heukelekian and Rand (1955) reported a 10-d BOD value of 0.50 g/g which is 17.8% of the ThOD value of 2.81 g/g. Chemical/Physical. Atkinson et al. (2000) studied the kinetic and products of the gas-phase reaction of 2-heptanone with OH radicals in purified air at 25 °C and 740 mmHg. A relative rate constant of 1.17 x 10-11 cm3/molecule·sec was calculated for this reaction. Reaction products identified by GC, FTIR, and atmospheric pressure ionization tandem mass spectroscopy were (with respective molar yields): formaldehyde, 0.38; acetaldehyde, λ0.05; propanal, λ0.05; butanal, 0.07; pentanal, 0.09; and molecular weight 175 organic nitrates. 2-Heptanone will not hydrolyze because it does not contain a hydrolyzable functional group. Burns in air releasing carbon monoxide and carbon dioxide. Exposure limits: NIOSH REL: TWA 100 ppm (465 mg/m3), IDLH 800 ppm; OSHA PEL: TWA 100 ppm; ACGIH TLV: TWA 50 ppm (adopted). Toxicity: Acute oral LD50 for mice 730 mg/kg, rats 1,670 mg/kg (quoted, RTECS, 1985). Source: Identified as one of 140 volatile constituents in used soybean oils collected from a processing plant that fried various beef, chicken, and veal products (Takeoka et al., 1996). Also
Robusta and Coffea arabica) at different stages of ripeness (Mathieu et al., 1998). Uses: Ingredient in artificial carnation oils; industrial solvent; synthetic flavoring; solvent for nitrocellulose lacquers; organic synthesis.
