1.0 2010-04-08 22:14:52 UTC 2015-07-21 06:43:34 UTC FDB020199 Butyl acetoacetate Flavouring agent Acetoacetic acid, butyl ester Butanoic acid, 3-oxo-, butyl ester Butyl 3-ketobutanoate Butyl 3-ketobutyrate Butyl 3-oxobutanoate Butyl 3-oxobutyrate Butyl acetoacetate Butylester kyseliny acetoctove FEMA 2176 C8H14O3 158.195 158.094294314 butyl 3-oxobutanoate butyl 3-oxobutanoate 591-60-6 CCCCOC(=O)CC(C)=O InChI=1S/C8H14O3/c1-3-4-5-11-8(10)6-7(2)9/h3-6H2,1-2H3 REIYHFWZISXFKU-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 Liquid logp 1.12 ALOGPS logs -1.61 ALOGPS solubility 3.88e+00 g/l ALOGPS melting_point -35.6 oC logp 1.47 ChemAxon pka_strongest_acidic 9.93 ChemAxon pka_strongest_basic -7 ChemAxon iupac butyl 3-oxobutanoate ChemAxon average_mass 158.195 ChemAxon mono_mass 158.094294314 ChemAxon smiles CCCCOC(=O)CC(C)=O ChemAxon formula C8H14O3 ChemAxon inchi InChI=1S/C8H14O3/c1-3-4-5-11-8(10)6-7(2)9/h3-6H2,1-2H3 ChemAxon inchikey REIYHFWZISXFKU-UHFFFAOYSA-N ChemAxon polar_surface_area 43.37 ChemAxon refractivity 41.18 ChemAxon polarizability 17.25 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20213 Specdb::CMs 29385 Specdb::CMs 102149 Specdb::CMs 164909 Specdb::MsMs 49887 Specdb::MsMs 49888 Specdb::MsMs 49889 Specdb::MsMs 140961 Specdb::MsMs 140962 Specdb::MsMs 140963 Specdb::MsMs 2761294 Specdb::MsMs 2761295 Specdb::MsMs 2761296 Specdb::MsMs 2945247 Specdb::MsMs 2945248 Specdb::MsMs 2945249 Specdb::NmrOneD 40422 Specdb::NmrOneD 40423 Specdb::NmrOneD 40424 Specdb::NmrOneD 40425 Specdb::NmrOneD 40426 Specdb::NmrOneD 40427 Specdb::NmrOneD 40428 Specdb::NmrOneD 40429 Specdb::NmrOneD 40430 Specdb::NmrOneD 40431 Specdb::NmrOneD 40432 Specdb::NmrOneD 40433 Specdb::NmrOneD 40434 Specdb::NmrOneD 40435 Specdb::NmrOneD 40436 Specdb::NmrOneD 40437 Specdb::NmrOneD 40438 Specdb::NmrOneD 40439 Specdb::NmrOneD 40440 Specdb::NmrOneD 40441 Specdb::MsIr 8973 Specdb::MsIr 8974 HMDB40447 #<Reference:0x000055ce32b2fdf8> brandy fermented fruity sweet