2.0 2012-05-31 14:50:19 -0600 2015-06-03 17:20:17 -0600 ECMDB20553 M2MDB001358 Ethyl-2-methylacetoacetate Ethyl-2-methylacetoacetate belongs to the class of Fatty Acid Esters. These are carboxylic ester derivatives of a fatty acid. (inferred from compound structure) 2-Methylacetoacetate ethyl ester 2-Methylacetoacetic acid ethyl ester Acetoacetate, 2-methyl-, ethyl ester Acetoacetic acid, 2-methyl-, ethyl ester Butanoate, 2-methyl-3-oxo-, ethyl ester Butanoic acid, 2-methyl-3-oxo-, ethyl ester Ethyl 2-acetylpropionate Ethyl 2-acetylpropionic acid Ethyl 2-methyl-3-oxobutanoate Ethyl 2-methyl-3-oxobutanoic acid Ethyl 2-methyl-3-oxobutyrate Ethyl 2-methyl-3-oxobutyric acid Ethyl 2-methylacetoacetate Ethyl 2-methylacetoacetic acid Ethyl ester of 2-methyl-3-oxobutanoate Ethyl ester of 2-methyl-3-oxobutanoic acid Ethyl methylacetoacetate Ethyl methylacetoacetic acid Ethyl-2-methylacetoacetic acid C7H12O3 144.1684 144.07864425 ethyl (2R)-2-methyl-3-oxobutanoate ethyl (2R)-2-methyl-3-oxobutanoate 609-14-3 [H][C@@](C)(C(C)=O)C(=O)OCC InChI=1S/C7H12O3/c1-4-10-7(9)5(2)6(3)8/h5H,4H2,1-3H3/t5-/m1/s1 FNENWZWNOPCZGK-RXMQYKEDSA-N Solid Outer membrane Inner membrane logp 0.69 ALOGPS logs -0.88 ALOGPS solubility 1.92e+01 g/l ALOGPS melting_point Boiling Pt : 187 oC logp 1.04 ChemAxon pka_strongest_acidic 11.5 ChemAxon pka_strongest_basic -7 ChemAxon iupac ethyl (2R)-2-methyl-3-oxobutanoate ChemAxon average_mass 144.1684 ChemAxon mono_mass 144.07864425 ChemAxon smiles [H][C@@](C)(C(C)=O)C(=O)OCC ChemAxon formula C7H12O3 ChemAxon inchi InChI=1S/C7H12O3/c1-4-10-7(9)5(2)6(3)8/h5H,4H2,1-3H3/t5-/m1/s1 ChemAxon inchikey FNENWZWNOPCZGK-RXMQYKEDSA-N ChemAxon polar_surface_area 43.37 ChemAxon refractivity 36.63 ChemAxon polarizability 15.28 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 1089583 Specdb::NmrOneD 248188 Specdb::NmrOneD 248189 Specdb::NmrOneD 248190 Specdb::NmrOneD 248191 Specdb::NmrOneD 248192 Specdb::NmrOneD 248193 Specdb::NmrOneD 248194 Specdb::NmrOneD 248195 Specdb::NmrOneD 248196 Specdb::NmrOneD 248197 Specdb::NmrOneD 248198 Specdb::NmrOneD 248199 Specdb::NmrOneD 248200 Specdb::NmrOneD 248201 Specdb::NmrOneD 248202 Specdb::NmrOneD 248203 Specdb::NmrOneD 248204 Specdb::NmrOneD 248205 Specdb::NmrOneD 248206 Specdb::NmrOneD 248207 Specdb::MsMs 25154 Specdb::MsMs 25155 Specdb::MsMs 25156 Specdb::MsMs 31712 Specdb::MsMs 31713 Specdb::MsMs 31714 7017228 5380222 ETHYL-2-METHYLACETOACETATE Keseler, I. M., Collado-Vides, J., Santos-Zavaleta, A., Peralta-Gil, M., Gama-Castro, S., Muniz-Rascado, L., Bonavides-Martinez, C., Paley, S., Krummenacker, M., Altman, T., Kaipa, P., Spaulding, A., Pacheco, J., Latendresse, M., Fulcher, C., Sarker, M., Shearer, A. G., Mackie, A., Paulsen, I., Gunsalus, R. P., Karp, P. D. (2011). "EcoCyc: a comprehensive database of Escherichia coli biology." Nucleic Acids Res 39:D583-D590. 21097882 van der Werf, M. J., Overkamp, K. M., Muilwijk, B., Coulier, L., Hankemeier, T. (2007). "Microbial metabolomics: toward a platform with full metabolome coverage." Anal Biochem 370:17-25. 17765195 Yurtsever D. (2007). Fatty acid methyl ester profiling of Enterococcus and Esherichia coli for microbial source tracking. M.sc. Thesis. Villanova University: U.S.A 2,5-diketo-D-gluconic acid reductase A Q46857 DKGA_ECOLI dkgA http://ecmdb.ca/proteins/Q46857.xml Hydrogen ion + Ethyl-2-methylacetoacetate + NADPH <> Ethyl-(2R)-methyl-(3S)-hydroxybutanoate + NADP RXN0-1941