1.0 2010-04-08 22:05:43 UTC 2018-05-29 00:37:35 UTC FDB003241 Ethyl 3-oxobutanoate The organic compound ethyl acetoacetate (EAA) is the ethyl ester of acetoacetic acid. It is mainly used as a chemical intermediate in the production of a wide variety of compounds, such as amino acids, analgesics, antibiotics, antimalarial agents, antipyrine and aminopyrine, and vitamin B1; as well as the manufacture of dyes, inks, lacquers, perfumes, plastics, and yellow paint pigments. Alone, it is used as a flavoring for food. 3-Oxo-butyric acid ethyl ester 3-Oxobutanoic acid ethyl ester Butanoic acid, 3-oxo-ethyl ester Ethyl 3-oxobutanoate Ethyl 3-oxobutyrate Ethyl acetoacetate C6H10O3 130.1418 130.062994186 ethyl 3-oxobutanoate ethyl acetoacetate 141-97-9 CCOC(=O)CC(C)=O InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3 XYIBRDXRRQCHLP-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 oxo carboxylic acid Liquid logp 0.19 ALOGPS logs -0.35 ALOGPS solubility 5.86e+01 g/l ALOGPS melting_point -45 oC logp 0.5 ChemAxon pka_strongest_acidic 9.93 ChemAxon pka_strongest_basic -7 ChemAxon iupac ethyl 3-oxobutanoate ChemAxon average_mass 130.1418 ChemAxon mono_mass 130.062994186 ChemAxon smiles CCOC(=O)CC(C)=O ChemAxon formula C6H10O3 ChemAxon inchi InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3 ChemAxon inchikey XYIBRDXRRQCHLP-UHFFFAOYSA-N ChemAxon polar_surface_area 43.37 ChemAxon refractivity 32.06 ChemAxon polarizability 13.2 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 4200 Specdb::MsIr 4201 Specdb::CMs 18976 Specdb::CMs 27281 Specdb::CMs 27922 Specdb::CMs 28099 Specdb::CMs 28142 Specdb::CMs 29384 Specdb::CMs 100627 Specdb::CMs 100628 Specdb::CMs 100629 Specdb::CMs 100630 Specdb::CMs 100631 Specdb::CMs 100636 Specdb::CMs 100637 Specdb::CMs 100638 Specdb::CMs 100639 Specdb::CMs 100640 Specdb::CMs 100641 Specdb::CMs 100642 Specdb::CMs 100643 Specdb::CMs 100644 Specdb::CMs 100645 Specdb::CMs 149303 Specdb::NmrOneD 18302 Specdb::NmrOneD 18303 Specdb::NmrOneD 18304 Specdb::NmrOneD 18305 Specdb::NmrOneD 18306 Specdb::NmrOneD 18307 Specdb::NmrOneD 18308 Specdb::NmrOneD 18309 Specdb::NmrOneD 18310 Specdb::NmrOneD 18311 Specdb::NmrOneD 18312 Specdb::NmrOneD 18313 Specdb::NmrOneD 18314 Specdb::NmrOneD 18315 Specdb::NmrOneD 18316 Specdb::NmrOneD 18317 Specdb::NmrOneD 18318 Specdb::NmrOneD 18319 Specdb::NmrOneD 18320 Specdb::NmrOneD 18321 Specdb::MsMs 64683 Specdb::MsMs 64684 Specdb::MsMs 64685 Specdb::MsMs 121914 Specdb::MsMs 121915 Specdb::MsMs 121916 Specdb::MsMs 2720349 Specdb::MsMs 2720350 Specdb::MsMs 2720351 Specdb::MsMs 2957772 Specdb::MsMs 2957773 Specdb::MsMs 2957774 HMDB31218 EAC #<Reference:0x000055ce30c89b60> apple fatty fresh fruity green