1.0 2016-09-30 22:31:14 UTC 2020-06-04 20:05:21 UTC BMDB0000474 BMDB00474 Butanone Butanone, also known as aethylmethylketon or methyl acetone, 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, butanone is considered to be an oxygenated hydrocarbon lipid molecule. Butanone exists as a solid, very hydrophobic, practically insoluble (in water), and relatively neutral molecule. Butanone is a potentially toxic compound. 2-Butanon 2-Butanone 3-Butanone Aethylmethylketon Butanone 2 C2H5COCH3 Ethyl methyl cetone Ethyl methyl ketone Ethyl(methyl) ketone Ethylmethyl ketone Ethylmethylketon Meetco MEK Methyl acetone Methyl ethyl cetone Methyl ethyl ketone Methyl(ethyl) ketone Methylacetone Methylethyl ketone Methylethylketon Oxobutane Butan-2-one Butanone C4H8O 72.1057 72.057514878 butan-2-one methyl(ethyl) ketone 78-93-3 CCC(C)=O InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3 ZWEHNKRNPOVVGH-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 a methyl-ethyl-ketone dialkyl ketone methyl ketone Liquid melting_point -86.6 °C water_solubility 223.0 mg/mL logp 0.29 HANSCH,C ET AL. (1995) logp 0.41 ALOGPS logs 0.11 ALOGPS logp 0.81 ChemAxon pka_strongest_acidic 19.68 ChemAxon pka_strongest_basic -7.3 ChemAxon iupac butan-2-one ChemAxon average_mass 72.1057 ChemAxon mono_mass 72.057514878 ChemAxon smiles CCC(C)=O ChemAxon formula C4H8O ChemAxon inchi InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3 ChemAxon inchikey ZWEHNKRNPOVVGH-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 20.82 ChemAxon polarizability 8.28 ChemAxon rotatable_bond_count 1 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 848 Specdb::NmrOneD 1387 Specdb::NmrOneD 2643 Specdb::NmrOneD 3330 Specdb::CMs 13116 Specdb::CMs 27136 Specdb::CMs 28316 Specdb::CMs 29019 Specdb::CMs 99572 Specdb::CMs 99573 Specdb::CMs 99574 Specdb::CMs 151034 Specdb::MsIr 552 Specdb::MsIr 553 Specdb::MsMs 692 Specdb::MsMs 693 Specdb::MsMs 694 Specdb::MsMs 4086 Specdb::MsMs 4087 Specdb::MsMs 4088 Specdb::MsMs 19961 Specdb::MsMs 19962 Specdb::MsMs 19963 Specdb::MsMs 20702 Specdb::MsMs 20703 Specdb::MsMs 20704 Specdb::MsMs 21512 Specdb::MsMs 21513 Specdb::MsMs 21514 Specdb::MsMs 22253 Specdb::MsMs 22254 Specdb::MsMs 22255 Specdb::MsMs 2324509 Specdb::MsMs 2324510 Specdb::MsMs 2324511 Specdb::MsMs 2611082 Specdb::MsMs 2611083 Specdb::MsMs 2611084 Specdb::NmrTwoD 1331 Epidermis Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Milk 29.64 +/- 13.11 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 16.68 +/- 10.33 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 0.272 +/- 0.0606 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 0.226 +/- 0.197 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 0.0769 +/- 0.0464 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 Pancreas Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 C02845 6321 FDB003383 6569 C00054019 28398 MEK Butanone 5461 Vergnaud, Paul. The manufacture of butanediol and butanone. (1950), 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 Antunes-Fernandes EC, van Gastelen S, Dijkstra J, Hettinga KA, Vervoort J: Milk metabolome relates enteric methane emission to milk synthesis and energy metabolism pathways. J Dairy Sci. 2016 Aug;99(8):6251-6262. doi: 10.3168/jds.2015-10248. Epub 2016 May 26. 27236769 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