{"ymdb_id":"YMDB01380","created_at":"2011-07-25T20:24:51.000Z","updated_at":"2016-09-08T18:36:37.000Z","name":"Diethyl butanedioate","cas":"123-25-1","state":"Liquid","melting_point":"-21 oC","description":"Diethyl butanedioate is a volatile ester found in wine and produced during fermentation. It is formed from the reaction of ethanol with succinic acid.","experimental_water_solubility":"19.1 mg/mL at 25 oC [EPA]","experimental_logp_hydrophobicity":"1.20 [CATZ,P \u0026 FRIEND,D (1989)]","location":"extracellular","synthesis_reference":null,"chebi_id":null,"hmdb_id":null,"kegg_id":null,"pubchem_id":"31249","cs_id":"13865630","foodb_id":null,"wikipedia_link":null,"biocyc_id":null,"iupac":"1,4-diethyl butanedioate","traditional_iupac":"diethyl succinate","logp":"0.6069210539999994","pka":null,"alogps_solubility":"1.67e+01 g/l","alogps_logp":"1.25","alogps_logs":"-1.02","acceptor_count":"2","donor_count":"0","rotatable_bond_count":"7","polar_surface_area":"52.60000000000001","refractivity":"42.57240000000001","polarizability":"18.375993795986282","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"-6.736860501786882","pka_strongest_acidic":null,"bioavailability":"1","number_of_rings":"0","rule_of_five":"1","ghose_filter":"1","veber_rule":"0","mddr_like_rule":"0","synonyms":["Butanedioic acid, diethyl ester","Clorius","Diethyl butanoate","Diethyl ester of butanedioic acid","Diethyl succinate","Diethylester kyseliny jantarove","Ethyl succinate","Succinic acid, diethyl ester"],"pathways":[],"growth_conditions":[],"references":[{"pubmed_id":21073195,"citation":"Gallardo-Chacon, J. J., Vichi, S., Lopez-Tamames, E., Buxaderas, S. (2010). \"Changes in the Sorption of Diverse Volatiles by Saccharomyces cerevisiae Lees during Sparkling Wine Aging.\" J Agric Food Chem :."},{"pubmed_id":10552428,"citation":"Antonelli, A., Castellari, L., Zambonelli, C., Carnacini, A. (1999). \"Yeast influence on volatile composition of wines.\" J Agric Food Chem 47:1139-1144."},{"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."},{"pubmed_id":12236692,"citation":"Patel, S., Shibamoto, T. (2002). \"Effect of different strains of Saccharomyces cerevisiae on production of volatiles in Napa Gamay wine and Petite Sirah wine.\" J Agric Food Chem 50:5649-5653."}],"proteins":[]}