{"ymdb_id":"YMDB01350","created_at":"2011-07-25T20:20:58.000Z","updated_at":"2016-09-08T18:36:34.000Z","name":"3-Methylbutyl octanoate","cas":"2035-99-6","state":null,"melting_point":null,"description":"3-Methylbutyl is a volatile alkyl ester found in wine and produced during fermentation by yeast. Alkyl esters are formed by the reaction of an alcohol with a fatty acid. The concentrations of alkyl 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":null,"cs_id":"15423","foodb_id":null,"wikipedia_link":null,"biocyc_id":null,"iupac":"3-methylbutyl octanoate","traditional_iupac":"3-methylbutyl octanoate","logp":"4.456845624666666","pka":null,"alogps_solubility":"5.44e-03 g/l","alogps_logp":"4.95","alogps_logs":"-4.60","acceptor_count":"1","donor_count":"0","rotatable_bond_count":"10","polar_surface_area":"26.3","refractivity":"63.46690000000001","polarizability":"27.55866680913329","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"-7.032747581683849","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":["1-heptanecarboxylate","caprylate","iso-Amyl n-octanoate","Isoamyl caprylate","Isoamyl octanoate","Isopentyl octanoate","n-caprylate","n-Caprylic acid isoamyl ester","n-octanoate","n-octoate","n-octylate","octanoic acid, ion(1-)","Octanoic acid, isoamyl ester","Octanoic acid, isopentyl ester","octylate"],"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":[]}