{"ymdb_id":"YMDB01334","created_at":"2011-07-25T20:18:57.000Z","updated_at":"2016-09-08T18:36:33.000Z","name":"Ethyl 3-methyl butanoate","cas":"108-64-5","state":"Liquid","melting_point":"-99.3 oC","description":"Ethyl 3-methl butanoate is a volatile ethyl ester found in wine and produced during fermentation by yeast. Ethyl esters are formed by the reaction of ethanol with a fatty acid. They typically have pleasant sweet aromas. The concentrations of ethyl ester decrease over time as a wine ages due to spontaneous hydrolysis.","experimental_water_solubility":"2 mg/mL at 20 oC [RIDDICK,JA et al. (1986)]","experimental_logp_hydrophobicity":null,"location":"extracellular","synthesis_reference":null,"chebi_id":null,"hmdb_id":null,"kegg_id":"C12290","pubchem_id":"7945","cs_id":"7657","foodb_id":null,"wikipedia_link":null,"biocyc_id":null,"iupac":"ethyl 3-methylbutanoate","traditional_iupac":"ethyl isovalerate","logp":"1.711479904666667","pka":null,"alogps_solubility":"4.05e+00 g/l","alogps_logp":"2.21","alogps_logs":"-1.51","acceptor_count":"1","donor_count":"0","rotatable_bond_count":"4","polar_surface_area":"26.3","refractivity":"35.9379","polarizability":"14.988390619437101","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"-7.034971502639082","pka_strongest_acidic":null,"bioavailability":"1","number_of_rings":"0","rule_of_five":"1","ghose_filter":"0","veber_rule":"1","mddr_like_rule":"0","synonyms":["(CH3)2CHCH2C(O)OC2H5","3-Methylbutanoic acid ethyl ester","Butanoic acid, 3-methyl-, ethyl ester","Butyric acid, 3-methyl-, ethyl ester","Ethyl 3-methylbutanoate","ethyl 3-methylbutanoate (ethyl isovalerate)","Ethyl 3-methylbutyrate","Ethyl iso-pentanoate","Ethyl isovalerate","Isovaleric acid, ethyl ester"],"pathways":[],"growth_conditions":[],"references":[{"pubmed_id":20151225,"citation":"Tsakiris, A., Koutinas, A. A., Psarianos, C., Kourkoutas, Y., Bekatorou, A. (2010). \"A new process for wine production by penetration of yeast in uncrushed frozen grapes.\" Appl Biochem Biotechnol 162:1109-1121."}],"proteins":[]}