{"ymdb_id":"YMDB01351","created_at":"2011-07-25T20:21:06.000Z","updated_at":"2016-09-08T18:36:34.000Z","name":"Isopentyl hexanoate","cas":"2198-61-0","state":"Solid","melting_point":null,"description":"Isopentyl hexanoate 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":"16617","cs_id":"15754","foodb_id":null,"wikipedia_link":null,"biocyc_id":null,"iupac":"3-methylbutyl hexanoate","traditional_iupac":"3-methylbutyl hexanoate","logp":"3.5677082946666663","pka":null,"alogps_solubility":"5.83e-02 g/l","alogps_logp":"4.11","alogps_logs":"-3.50","acceptor_count":"1","donor_count":"0","rotatable_bond_count":"8","polar_surface_area":"26.3","refractivity":"54.26490000000001","polarizability":"23.266315341874417","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"-7.032747568575615","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-hexanoate","1-pentacarboxylate","1-pentanecarboxylate","3-methylbutyl hexanoate","butylacetate","caproate","caproic acid isopentyl ester","capronate","Hexanoic acid, 3-methylbutyl ester","Hexanoic acid, isopentyl ester","hexoate","hexylate","iso-Amyl n-hexanoate","Isoamyl caproate","Isoamyl hexanoate","isopentyl caproate","Isopentyl-n-hexanoate","n-caproate","n-hexanoate","n-hexoate","n-hexylate","nPnCO2 anion","pentanecarboxylate","pentylformate"],"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":[]}