1.0 2010-04-08 22:12:14 UTC 2015-07-20 23:25:33 UTC FDB016107 Methyl (R)-3-methyl-2-oxopentanoate Flavouring ingredient FEMA 3713 Methyl (R)-3-methyl-2-oxopentanoate Methyl 2-keto-3-methylvalerate Methyl 2-oxo-3-methylpentanoate Methyl 3-methyl-2-oxopentanoate Methyl 3-methyl-2-oxovalerate Pentanoic acid, 3-methyl-2-oxo-, methyl ester Valeric acid, 3-methyl-2-oxo-, methyl ester C7H12O3 144.1684 144.07864425 methyl 3-methyl-2-oxopentanoate methyl 3-methyl-2-oxopentanoate 3682-42-6 CCC(C)C(=O)C(=O)OC InChI=1S/C7H12O3/c1-4-5(2)6(8)7(9)10-3/h5H,4H2,1-3H3 ZPSBJVARKCHQDF-UHFFFAOYSA-N belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Fatty acid esters Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Aliphatic acyclic compounds Alpha-keto acids and derivatives Hydrocarbon derivatives Ketones Methyl esters Monocarboxylic acids and derivatives Organic oxides Aliphatic acyclic compound Alpha-keto acid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Fatty acid ester Hydrocarbon derivative Keto acid Ketone Methyl ester Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound logp 1.18 ALOGPS logs -1.40 ALOGPS solubility 5.78e+00 g/l ALOGPS logp 2.13 ChemAxon pka_strongest_acidic 18.65 ChemAxon pka_strongest_basic -7.7 ChemAxon iupac methyl 3-methyl-2-oxopentanoate ChemAxon average_mass 144.1684 ChemAxon mono_mass 144.07864425 ChemAxon smiles CCC(C)C(=O)C(=O)OC ChemAxon formula C7H12O3 ChemAxon inchi InChI=1S/C7H12O3/c1-4-5(2)6(8)7(9)10-3/h5H,4H2,1-3H3 ChemAxon inchikey ZPSBJVARKCHQDF-UHFFFAOYSA-N ChemAxon polar_surface_area 43.37 ChemAxon refractivity 36.56 ChemAxon polarizability 15.07 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10475 Specdb::CMs 168540 Specdb::MsIr 7384 Specdb::MsIr 7385 Specdb::MsMs 73227 Specdb::MsMs 73228 Specdb::MsMs 73229 Specdb::MsMs 132336 Specdb::MsMs 132337 Specdb::MsMs 132338 Specdb::MsMs 2803639 Specdb::MsMs 2803640 Specdb::MsMs 2803641 Specdb::MsMs 2874911 Specdb::MsMs 2874912 Specdb::MsMs 2874913 Specdb::NmrOneD 138950 Specdb::NmrOneD 138951 Specdb::NmrOneD 138952 Specdb::NmrOneD 138953 Specdb::NmrOneD 138954 Specdb::NmrOneD 138955 Specdb::NmrOneD 138956 Specdb::NmrOneD 138957 Specdb::NmrOneD 138958 Specdb::NmrOneD 138959 Specdb::NmrOneD 138960 Specdb::NmrOneD 138961 Specdb::NmrOneD 138962 Specdb::NmrOneD 138963 Specdb::NmrOneD 138964 Specdb::NmrOneD 138965 Specdb::NmrOneD 138966 Specdb::NmrOneD 138967 Specdb::NmrOneD 138968 Specdb::NmrOneD 138969 HMDB37114 #<Reference:0x000055ce315ecbd0>