1.0 2010-04-08 22:11:38 UTC 2015-07-20 23:14:47 UTC FDB015088 Acetoin butyrate Flavouring ingredient 1-Methyl-2-oxopropyl butanoate 1-Methyl-2-oxopropyl butyrate 2-Ketobutan-3-yl butanoate Acetoin butanoate Acetoyl butyrate Butan-3-one-2-yl butanoate Butanoic acid, 1-methyl-2-oxopropyl ester FEMA 3332 C8H14O3 158.195 158.094294314 3-oxobutan-2-yl butanoate 3-oxobutan-2-yl butanoate 84642-61-5 CCCC(=O)OC(C)C(C)=O InChI=1S/C8H14O3/c1-4-5-8(10)11-7(3)6(2)9/h7H,4-5H2,1-3H3 LJDWJXUIGKSETE-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-acyloxy ketones Carboxylic acid esters Hydrocarbon derivatives Ketones Monocarboxylic acids and derivatives Organic oxides Aliphatic acyclic compound Alpha-acyloxy ketone Carbonyl group Carboxylic acid derivative Carboxylic acid ester Fatty acid ester Hydrocarbon derivative Ketone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound logp 1.09 ALOGPS logs -1.34 ALOGPS solubility 7.18e+00 g/l ALOGPS logp 1.44 ChemAxon pka_strongest_acidic 17.63 ChemAxon pka_strongest_basic -7 ChemAxon iupac 3-oxobutan-2-yl butanoate ChemAxon average_mass 158.195 ChemAxon mono_mass 158.094294314 ChemAxon smiles CCCC(=O)OC(C)C(C)=O ChemAxon formula C8H14O3 ChemAxon inchi InChI=1S/C8H14O3/c1-4-5-8(10)11-7(3)6(2)9/h7H,4-5H2,1-3H3 ChemAxon inchikey LJDWJXUIGKSETE-UHFFFAOYSA-N ChemAxon polar_surface_area 43.37 ChemAxon refractivity 40.77 ChemAxon polarizability 17.06 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 7222 Specdb::MsIr 7223 Specdb::CMs 11949 Specdb::CMs 130859 Specdb::CMs 138593 Specdb::MsMs 94917 Specdb::MsMs 94918 Specdb::MsMs 94919 Specdb::MsMs 159057 Specdb::MsMs 159058 Specdb::MsMs 159059 Specdb::MsMs 2837490 Specdb::MsMs 2837491 Specdb::MsMs 2837492 Specdb::MsMs 2868504 Specdb::MsMs 2868505 Specdb::MsMs 2868506 Specdb::NmrOneD 134398 Specdb::NmrOneD 134399 Specdb::NmrOneD 134400 Specdb::NmrOneD 134401 Specdb::NmrOneD 134402 Specdb::NmrOneD 134403 Specdb::NmrOneD 134404 Specdb::NmrOneD 134405 Specdb::NmrOneD 134406 Specdb::NmrOneD 134407 Specdb::NmrOneD 134408 Specdb::NmrOneD 134409 Specdb::NmrOneD 134410 Specdb::NmrOneD 134411 Specdb::NmrOneD 134412 Specdb::NmrOneD 134413 Specdb::NmrOneD 134414 Specdb::NmrOneD 134415 Specdb::NmrOneD 134416 Specdb::NmrOneD 134417 HMDB36230 #<Reference:0x000055ce2f4386b0> acetic berry butter cheese creamy dried berry fruity