1.0 2010-04-08 22:07:54 UTC 2019-11-26 03:02:03 UTC FDB008079 2-Hexanone Present in hop oil (Humulus lupulus), potato (Solanum tuberosum) and groundnuts (Arachis hypogaea) 2-Oxohexane is a volatile organic compound. 2-Oxohexane is occasionally found as a volatile component of normal human biofluids. 2-Oxohexane is an hexacarbon solvent; Hexan-2-one is the organic compound with the formula C4H9COCH3. This colorless to pale yellow liquid has a sharp odor. It is a ketone and often known either as MBK (methyl butyl ketone) or 2-hexanone. It dissolves very easily in water, and can evaporate easily into the air as a vapor. Hexan-2-one was used in the past in paint and paint thinner, to make other chemical substances, and to dissolve oils and waxes.; the neurotoxicity of hexacarbon solvents has become apparent and an extensive literature has already developed as a result of the clinical and epidemiological implications of the human disease. The main neurological disorders associated with chronic volatile substance are peripheral neuropathy, cerebellar disease, chronic encephalopathy and dementia. Apart from peripheral neuropathy, the clinical features are non-specific, evidence for solvent-related toxicity is in most cases circumstantial and there is no clear dose/response relationship. (PMID: 5556886, 6278344, 2550357). 2-Hexanone is found in many foods, some of which are nuts, cereals and cereal products, pepper (c. annuum), and cloves. 2-Hexanone Methyl n-butyl ketone 2-Oxohexane Butyl methyl ketone Hexan-2-one Hexanone-2 Ketone, butyl methyl MBK Methyl butyl ketone Methyl n-butyl ketone MNBK N-butyl methyl ketone n-C4H9COCH3 Propylacetone C6H12O 100.1589 100.088815006 hexan-2-one hexanone 591-78-6 CCCCC(C)=O InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3 QQZOPKMRPOGIEB-UHFFFAOYSA-N belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Ketones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aliphatic acyclic compounds Hydrocarbon derivatives Organic oxides Aliphatic acyclic compound Hydrocarbon derivative Ketone Organic oxide Oxygenated hydrocarbons Liquid logp 1.45 ALOGPS logs -1.09 ALOGPS solubility 8.14e+00 g/l ALOGPS melting_point -55.5 oC logp 1.7 ChemAxon pka_strongest_acidic 19.64 ChemAxon pka_strongest_basic -7.3 ChemAxon iupac hexan-2-one ChemAxon average_mass 100.1589 ChemAxon mono_mass 100.088815006 ChemAxon smiles CCCCC(C)=O ChemAxon formula C6H12O ChemAxon inchi InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3 ChemAxon inchikey QQZOPKMRPOGIEB-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 30.02 ChemAxon polarizability 12.26 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::EiMs 66 Specdb::MsIr 2310 Specdb::MsIr 2311 Specdb::NmrTwoD 1965 Specdb::CMs 22216 Specdb::CMs 26807 Specdb::CMs 27137 Specdb::CMs 28321 Specdb::CMs 29289 Specdb::CMs 29630 Specdb::CMs 99903 Specdb::CMs 99904 Specdb::CMs 99905 Specdb::CMs 99906 Specdb::CMs 99907 Specdb::CMs 172243 Specdb::NmrOneD 2031 Specdb::NmrOneD 3219 Specdb::NmrOneD 61212 Specdb::NmrOneD 61213 Specdb::NmrOneD 61214 Specdb::NmrOneD 61215 Specdb::NmrOneD 61216 Specdb::NmrOneD 61217 Specdb::NmrOneD 61218 Specdb::NmrOneD 61219 Specdb::NmrOneD 61220 Specdb::NmrOneD 61221 Specdb::NmrOneD 61222 Specdb::NmrOneD 61223 Specdb::NmrOneD 61224 Specdb::NmrOneD 61225 Specdb::NmrOneD 61226 Specdb::NmrOneD 61227 Specdb::NmrOneD 61228 Specdb::NmrOneD 61229 Specdb::NmrOneD 61230 Specdb::NmrOneD 61231 Specdb::NmrOneD 166337 Specdb::NmrOneD 166639 Specdb::MsMs 6444 Specdb::MsMs 6445 Specdb::MsMs 6446 Specdb::MsMs 6447 Specdb::MsMs 6448 Specdb::MsMs 315328 Specdb::MsMs 315329 Specdb::MsMs 315330 Specdb::MsMs 361270 Specdb::MsMs 361271 Specdb::MsMs 361272 Specdb::MsMs 2260462 Specdb::MsMs 2260463 Specdb::MsMs 2260464 Specdb::MsMs 3077805 Specdb::MsMs 3077806 Specdb::MsMs 3077807 HMDB05842 #<Reference:0x000055ce323f27c0> #<Reference:0x000055ce323f2608> #<Reference:0x000055ce323f2450> Alcoholic beverages Unknown generic Anatidae Type 1 specific Anatidae 8830 Asparagus Type 1 specific Asparagus officinalis 4686 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Breakfast cereal Type 2 specific Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Cereals and cereal products Unknown generic Chicken Type 1 specific Gallus gallus 9031 Cloves Type 1 specific Syzygium aromaticum 219868 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Corn Type 1 specific Zea mays 4577 0.0 0.0 0.0 mg/L Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Green bell pepper Type 1 specific Capsicum annuum 4072 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Hyssop Type 1 specific Hyssopus officinalis 39324 0.55 0.55 0.55 mg/100 g Mallard duck Type 1 specific Anas platyrhynchos 8839 Milk (Cow) Type 2 specific 0.144408 0.46 0.00206 mg/100 g Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Nuts Unknown generic Orange bell pepper Type 1 specific Capsicum annuum 4072 Ostrich Type 1 specific Struthio camelus 8801 Pepper Type 1 specific Capsicum annuum 4072 Pheasant Type 1 specific Phasianus colchicus 9054 Potato Type 1 specific Solanum tuberosum 4113 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Red bell pepper Type 1 specific Capsicum annuum 4072 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823 Yellow bell pepper Type 1 specific Capsicum annuum 4072 ether ethereal