1.0 2010-04-08 22:11:45 UTC 2015-07-20 23:16:12 UTC FDB015275 3-Methylbutyl 3-oxobutanoate Flavouring ingredient 3-Methylbutyl 3-oxobutanoate 3-Methylbutyl acetoacetate 3-Methylbutyl beta-ketobutyrate Acetoacetic acid isoamyl ester Acetoacetic acid, isopentyl ester Butanoic acid, 3-oxo-, 3-methylbutyl ester FEMA 3551 Isoamyl 3-oxobutanoate Isoamyl acetoacetate Isoamyl acetylacetate Isoamyl beta-ketobutyrate Isopentyl 3-oxobutanoate Isopentyl acetoacetate Isopentyl beta-ketobutyrate C9H16O3 172.2215 172.109944378 3-methylbutyl 3-oxobutanoate 3-methylbutyl 3-oxobutanoate 2308-18-1 CC(C)CCOC(=O)CC(C)=O InChI=1S/C9H16O3/c1-7(2)4-5-12-9(11)6-8(3)10/h7H,4-6H2,1-3H3 XHRGPLDMNNGHCX-UHFFFAOYSA-N belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom. Beta-keto acids and derivatives Organic compounds Organic acids and derivatives Keto acids and derivatives Beta-keto acids and derivatives Aliphatic acyclic compounds 1,3-dicarbonyl compounds Carboxylic acid esters Fatty acid esters Hydrocarbon derivatives Ketones Monocarboxylic acids and derivatives Organic oxides 1,3-dicarbonyl compound Aliphatic acyclic compound Beta-keto acid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Fatty acid ester Fatty acyl Hydrocarbon derivative Ketone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound logp 1.34 ALOGPS logs -1.88 ALOGPS solubility 2.27e+00 g/l ALOGPS logp 1.76 ChemAxon pka_strongest_acidic 9.93 ChemAxon pka_strongest_basic -7 ChemAxon iupac 3-methylbutyl 3-oxobutanoate ChemAxon average_mass 172.2215 ChemAxon mono_mass 172.109944378 ChemAxon smiles CC(C)CCOC(=O)CC(C)=O ChemAxon formula C9H16O3 ChemAxon inchi InChI=1S/C9H16O3/c1-7(2)4-5-12-9(11)6-8(3)10/h7H,4-6H2,1-3H3 ChemAxon inchikey XHRGPLDMNNGHCX-UHFFFAOYSA-N ChemAxon polar_surface_area 43.37 ChemAxon refractivity 45.73 ChemAxon polarizability 19.1 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 7259 Specdb::MsIr 7260 Specdb::CMs 21660 Specdb::CMs 29386 Specdb::CMs 101819 Specdb::CMs 135880 Specdb::CMs 143614 Specdb::NmrOneD 136150 Specdb::NmrOneD 136151 Specdb::NmrOneD 136152 Specdb::NmrOneD 136153 Specdb::NmrOneD 136154 Specdb::NmrOneD 136155 Specdb::NmrOneD 136156 Specdb::NmrOneD 136157 Specdb::NmrOneD 136158 Specdb::NmrOneD 136159 Specdb::NmrOneD 136160 Specdb::NmrOneD 136161 Specdb::NmrOneD 136162 Specdb::NmrOneD 136163 Specdb::NmrOneD 136164 Specdb::NmrOneD 136165 Specdb::NmrOneD 136166 Specdb::NmrOneD 136167 Specdb::NmrOneD 136168 Specdb::NmrOneD 136169 Specdb::MsMs 90372 Specdb::MsMs 90373 Specdb::MsMs 90374 Specdb::MsMs 153513 Specdb::MsMs 153514 Specdb::MsMs 153515 Specdb::MsMs 2371597 Specdb::MsMs 2371598 Specdb::MsMs 2371599 Specdb::MsMs 2564514 Specdb::MsMs 2564515 Specdb::MsMs 2564516 HMDB36396 #<Reference:0x000055ce31ecb2b0> ethereal fermented green sweet wine