1.0 2010-04-08 22:13:12 UTC 2015-07-20 23:40:17 UTC FDB017634 Isoamyl pyruvate Flavouring ingredient 3-Methylbutyl 2-oxopropanoate FEMA 2083 Isoamyl pyruvate Isopentyl pyruvate Propanoic acid, 2-oxo-, 3-methylbutyl ester Pyruvic acid, isopentyl ester C8H14O3 158.195 158.094294314 3-methylbutyl 2-oxopropanoate 3-methylbutyl 2-oxopropanoate 7779-72-8 CC(C)CCOC(=O)C(C)=O InChI=1S/C8H14O3/c1-6(2)4-5-11-8(10)7(3)9/h6H,4-5H2,1-3H3 LBKWGGFVEDOVEP-UHFFFAOYSA-N belongs to the class of organic compounds known as alpha-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon. Alpha-keto acids and derivatives Organic compounds Organic acids and derivatives Keto acids and derivatives Alpha-keto acids and derivatives Aliphatic acyclic compounds Carboxylic acid esters Hydrocarbon derivatives Ketones Monocarboxylic acids and derivatives Organic oxides Aliphatic acyclic compound Alpha-keto acid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Hydrocarbon derivative Ketone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound logp 1.41 ALOGPS logs -2.13 ALOGPS solubility 1.18e+00 g/l ALOGPS logp 2.06 ChemAxon pka_strongest_acidic 16.9 ChemAxon pka_strongest_basic -7.7 ChemAxon iupac 3-methylbutyl 2-oxopropanoate ChemAxon average_mass 158.195 ChemAxon mono_mass 158.094294314 ChemAxon smiles CC(C)CCOC(=O)C(C)=O ChemAxon formula C8H14O3 ChemAxon inchi InChI=1S/C8H14O3/c1-6(2)4-5-11-8(10)7(3)9/h6H,4-5H2,1-3H3 ChemAxon inchikey LBKWGGFVEDOVEP-UHFFFAOYSA-N ChemAxon polar_surface_area 43.37 ChemAxon refractivity 41.18 ChemAxon polarizability 17.23 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 70491 Specdb::MsMs 70492 Specdb::MsMs 70493 Specdb::MsMs 129006 Specdb::MsMs 129007 Specdb::MsMs 129008 Specdb::MsMs 2786560 Specdb::MsMs 2786561 Specdb::MsMs 2786562 Specdb::MsMs 2918594 Specdb::MsMs 2918595 Specdb::MsMs 2918596 Specdb::MsIr 7888 Specdb::MsIr 7889 Specdb::CMs 14438 Specdb::CMs 146253 HMDB38305 #<Reference:0x000055ce323951d8> arrack balsamic caramellic fruity rummy