{"ymdb_id":"YMDB01359","created_at":"2011-07-25T20:22:09.000Z","updated_at":"2016-09-08T18:36:35.000Z","name":"3-Hexenyl butanoate","cas":null,"state":null,"melting_point":null,"description":"3-Hexenyl butanoate is a volatile butyl ester found in wine and produced during fermentation by yeast. Butyl esters are formed by the reaction of butanol with a fatty acid. The concentrations of butyl esters decrease over time as a wine ages due to spontaneous hydrolysis.","experimental_water_solubility":null,"experimental_logp_hydrophobicity":null,"location":"extracellular","synthesis_reference":null,"chebi_id":null,"hmdb_id":null,"kegg_id":null,"pubchem_id":"61839","cs_id":"23254876","foodb_id":null,"wikipedia_link":null,"biocyc_id":null,"iupac":"hex-3-en-1-yl butanoate","traditional_iupac":"hex-3-en-1-yl butanoate","logp":"2.918767541666666","pka":null,"alogps_solubility":"2.81e-01 g/l","alogps_logp":"3.18","alogps_logs":"-2.78","acceptor_count":"1","donor_count":"0","rotatable_bond_count":"7","polar_surface_area":"26.3","refractivity":"50.832899999999995","polarizability":"20.361521137170932","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"-7.033293900568625","pka_strongest_acidic":null,"bioavailability":"1","number_of_rings":"0","rule_of_five":"1","ghose_filter":"1","veber_rule":"1","mddr_like_rule":"0","synonyms":["3-Hexen-1-ol, butanoate","butanoic acid, 3-hexenyl ester","hex-3-en-1-yl butanoate","hex-3-enyl butanoate","Hex-3-enyl butyrate"],"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":[]}