1.0 2010-04-08 22:10:42 UTC 2015-07-20 22:59:00 UTC FDB013417 Ethyl 2,4-dioxohexanoate Flavouring ingredient 2,4-Dioxohexanoic acid ethyl ester 2,4-Dioxohexanoic acid, ethyl ester Ethyl 2,4-diketocaproate Ethyl 2,4-dioxohexanoate Ethyl beta-propionylpyruvate Ethyl propionylpyruvate Ethyl propionylpyruvic acid FEMA 3278 Hexanoic acid, 2,4-dioxo-, ethyl ester Propionylpyruvic acid ethyl ester C8H12O4 172.1785 172.073558872 ethyl 2,4-dioxohexanoate ethyl 2,4-dioxohexanoate 13246-52-1 CCOC(=O)C(=O)CC(=O)CC InChI=1S/C8H12O4/c1-3-6(9)5-7(10)8(11)12-4-2/h3-5H2,1-2H3 JGFBKJBAYISHAG-UHFFFAOYSA-N belongs to the class of organic compounds known as 3-acylpyruvic acids. 3-Acylpyruvic acids are compounds containing a pyruvic acid substituted at the 3-position by an acyl group. 3-Acylpyruvic acids Organic compounds Organic acids and derivatives Keto acids and derivatives Gamma-keto acids and derivatives Aliphatic acyclic compounds Alpha-keto acids and derivatives Beta-diketones Carboxylic acid esters Fatty acid esters Hydrocarbon derivatives Ketones Monocarboxylic acids and derivatives Organic oxides 1,3-dicarbonyl compound 1,3-diketone 3-acylpyruvic acid Aliphatic acyclic compound Alpha-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 1.08 ALOGPS logs -1.54 ALOGPS solubility 4.96e+00 g/l ALOGPS logp 1.72 ChemAxon pka_strongest_acidic 8.4 ChemAxon pka_strongest_basic -7.3 ChemAxon iupac ethyl 2,4-dioxohexanoate ChemAxon average_mass 172.1785 ChemAxon mono_mass 172.073558872 ChemAxon smiles CCOC(=O)C(=O)CC(=O)CC ChemAxon formula C8H12O4 ChemAxon inchi InChI=1S/C8H12O4/c1-3-6(9)5-7(10)8(11)12-4-2/h3-5H2,1-2H3 ChemAxon inchikey JGFBKJBAYISHAG-UHFFFAOYSA-N ChemAxon polar_surface_area 60.44 ChemAxon refractivity 42.03 ChemAxon polarizability 17.28 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 6702 Specdb::MsIr 6703 Specdb::CMs 22881 Specdb::CMs 168939 Specdb::MsMs 90126 Specdb::MsMs 90127 Specdb::MsMs 90128 Specdb::MsMs 153216 Specdb::MsMs 153217 Specdb::MsMs 153218 Specdb::MsMs 2680212 Specdb::MsMs 2680213 Specdb::MsMs 2680214 Specdb::MsMs 3025197 Specdb::MsMs 3025198 Specdb::MsMs 3025199 Specdb::NmrOneD 127868 Specdb::NmrOneD 127869 Specdb::NmrOneD 127870 Specdb::NmrOneD 127871 Specdb::NmrOneD 127872 Specdb::NmrOneD 127873 Specdb::NmrOneD 127874 Specdb::NmrOneD 127875 Specdb::NmrOneD 127876 Specdb::NmrOneD 127877 Specdb::NmrOneD 127878 Specdb::NmrOneD 127879 Specdb::NmrOneD 127880 Specdb::NmrOneD 127881 Specdb::NmrOneD 127882 Specdb::NmrOneD 127883 Specdb::NmrOneD 127884 Specdb::NmrOneD 127885 Specdb::NmrOneD 127886 Specdb::NmrOneD 127887 HMDB34851 #<Reference:0x000055ce2f004eb8>