1.0 2016-09-30 23:19:04 UTC 2020-06-04 19:19:08 UTC BMDB0005842 BMDB05842 2-Oxohexane 2-Oxohexane, also known as hexan-2-one or MNBK, 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. Thus, 2-oxohexane is considered to be an oxygenated hydrocarbon lipid molecule. 2-Oxohexane exists as a solid, very hydrophobic, practically insoluble (in water), and relatively neutral molecule. 2-Oxohexane is a potentially toxic compound. 2-Oxohexane has been found to be associated with several diseases known as nonalcoholic fatty liver disease, crohn's disease, and ulcerative colitis; also 2-oxohexane has been linked to the inborn metabolic disorders including celiac disease. Hexan-2-one 2-Hexanone 2-Hexanone methyl N-butyl ketone Butyl methyl ketone Methyl butyl ketone Methyl n-butyl ketone MNBK n-Butyl methyl ketone N-C4H9COCH3 Propylacetone Butylmethyl ketone Ketone, butylmethyl 2 Hexanone Hexan 2 one Ketone, methyl N-butyl Methyl N butyl ketone N-Butyl ketone, methyl 2-Oxohexane MBK 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. Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Ketones Hydrocarbon derivatives Organic oxides Aliphatic acyclic compound Hydrocarbon derivative Ketone Organic oxide Aliphatic acyclic compounds Oxygenated hydrocarbons Liquid melting_point -55.5 °C water_solubility 17.5 mg/mL at 20 °C logp 1.38 HANSCH,C ET AL. (1995) logp 1.45 ALOGPS logs -1.09 ALOGPS 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 number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::EiMs 66 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 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::MsIr 2310 Specdb::MsIr 2311 Specdb::NmrTwoD 1965 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 Milk 0.46 +/- 0.31 mg/100g dry matter content Italian raw milk Brigitta Gaspardo et al. Determination of volatile fractions in raw milk and ripened cheese by means of GC-MS. Results of a survey performed in the marginal area between Italy and Slovenia. Italian Jounal of Animal Science Vol 8, 377-390, 2009 Milk 0.25 +/- 0.2 mg/100g dry matter content Slovenian raw milk Brigitta Gaspardo et al. Determination of volatile fractions in raw milk and ripened cheese by means of GC-MS. Results of a survey performed in the marginal area between Italy and Slovenia. Italian Jounal of Animal Science Vol 8, 377-390, 2009 Milk 0.00545 +/- 0.00175 uM In raw milk samples for diets based on grass silage Toso B, Procida G, Stefanon B: Determination of volatile compounds in cows' milk using headspace GC-MS. J Dairy Res. 2002 Nov;69(4):569-77. 12463694 Milk 0.00453 +/- 0.00360 uM In raw milk samples for diets based on maize silage Toso B, Procida G, Stefanon B: Determination of volatile compounds in cows' milk using headspace GC-MS. J Dairy Res. 2002 Nov;69(4):569-77. 12463694 Milk 0.00206 +/- 0.00175 uM In raw milk samples for diets based on hay Toso B, Procida G, Stefanon B: Determination of volatile compounds in cows' milk using headspace GC-MS. J Dairy Res. 2002 Nov;69(4):569-77. 12463694 FDB008079 11095 89206 11583 C00053953 Toso B, Procida G, Stefanon B: Determination of volatile compounds in cows' milk using headspace GC-MS. J Dairy Res. 2002 Nov;69(4):569-77. 12463694 Brigitta Gaspardo et al. Determination of volatile fractions in raw milk and ripened cheese by means of GC-MS. Results of a survey performed in the marginal area between Italy and Slovenia. Italian Jounal of Animal Science Vol 8, 377-390, 2009