1.0 2010-04-08 22:05:46 UTC 2015-07-20 21:54:19 UTC FDB003363 Ethyl 3-oxohexanoate Flavouring agent 3-Keto-n-hexanoic acid ethyl ester Ethyl &alpha;-butyrylacetate Ethyl 3-oxohexanoate Ethyl 3-oxohexanoic acid Ethyl alpha -butyrylacetate Ethyl alpha-butyrylacetate Ethyl beta-ketohexanoate Ethyl butyroacetate Ethyl butyrylacetate Ethyl butyrylacetic acid ETHYL-3-oxohexanoATE FEMA 3683 Hexanoic acid, 3-oxo-, ethyl ester C8H14O3 158.195 158.094294314 ethyl 3-oxohexanoate ethyl 3-oxohexanoate 3249-68-1 CCCC(=O)CC(=O)OCC InChI=1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3 KQWWVLVLVYYYDT-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 a small molecule fatty acid ethyl ester logp 1.22 ALOGPS logs -1.38 ALOGPS solubility 6.61e+00 g/l ALOGPS logp 1.65 ChemAxon pka_strongest_acidic 9.67 ChemAxon pka_strongest_basic -7 ChemAxon iupac ethyl 3-oxohexanoate ChemAxon average_mass 158.195 ChemAxon mono_mass 158.094294314 ChemAxon smiles CCCC(=O)CC(=O)OCC ChemAxon formula C8H14O3 ChemAxon inchi InChI=1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3 ChemAxon inchikey KQWWVLVLVYYYDT-UHFFFAOYSA-N ChemAxon polar_surface_area 43.37 ChemAxon refractivity 41.28 ChemAxon polarizability 17.21 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 4330 Specdb::MsIr 4331 Specdb::CMs 21416 Specdb::CMs 135519 Specdb::CMs 143253 Specdb::NmrOneD 163389 Specdb::NmrOneD 163390 Specdb::NmrOneD 163391 Specdb::NmrOneD 163392 Specdb::NmrOneD 163393 Specdb::NmrOneD 163394 Specdb::NmrOneD 163395 Specdb::NmrOneD 163396 Specdb::NmrOneD 163397 Specdb::NmrOneD 163398 Specdb::NmrOneD 163399 Specdb::NmrOneD 163400 Specdb::NmrOneD 163401 Specdb::NmrOneD 163402 Specdb::NmrOneD 163403 Specdb::NmrOneD 163404 Specdb::NmrOneD 163405 Specdb::NmrOneD 163406 Specdb::NmrOneD 163407 Specdb::NmrOneD 163408 Specdb::MsMs 105975 Specdb::MsMs 105976 Specdb::MsMs 105977 Specdb::MsMs 172602 Specdb::MsMs 172603 Specdb::MsMs 172604 Specdb::MsMs 2788651 Specdb::MsMs 2788652 Specdb::MsMs 2788653 Specdb::MsMs 2920196 Specdb::MsMs 2920197 Specdb::MsMs 2920198 HMDB31307 #<Reference:0x000055ce30676020> berry fruity green mossy sweaty sweet