{"ymdb_id":"YMDB01389","created_at":"2011-07-25T20:31:44.000Z","updated_at":"2016-10-18T17:11:59.000Z","name":"Ethyl octanoate","cas":"106-32-1","state":"Liquid","melting_point":"-43.1 oC","description":"Ethyl octanoate 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":"0.0701 mg/mL at 25 oC [SUZUKI,T (1991)]","experimental_logp_hydrophobicity":null,"location":"extracellular","synthesis_reference":null,"chebi_id":"27594","hmdb_id":null,"kegg_id":"C12292","pubchem_id":"7799","cs_id":"7511","foodb_id":null,"wikipedia_link":null,"biocyc_id":null,"iupac":"ethyl octanoate","traditional_iupac":"ethyl octanoate","logp":"3.2027354683333327","pka":null,"alogps_solubility":"8.13e-02 g/l","alogps_logp":"3.94","alogps_logs":"-3.33","acceptor_count":"1","donor_count":"0","rotatable_bond_count":"8","polar_surface_area":"26.3","refractivity":"49.7933","polarizability":"21.49840862124264","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"-7.032123337017675","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","Caprylic acid ethyl ester","Ethyl caprylate","Ethyl ester octanoic acid","Ethyl n-octanoate","Ethyl octoate","Ethyl octylate","n-caprylate","n-Caprylic acid ethyl ester","n-octanoate","n-octoate","n-octylate","octanoic acid ethyl ester (ethyl octanoate)","Octanoic acid, ethyl ester","octanoic acid, ion(1-)","octylate"],"pathways":[],"growth_conditions":[{"growth_media":"Wickerman synthetiv medium","concentration":"0.0232","concentration_units":"uM","error":"0.0"},{"growth_media":"Wickerman synthetiv medium","concentration":"0.145","concentration_units":"uM","error":"0.0"},{"growth_media":"Wickerman synthetiv medium","concentration":"0.337","concentration_units":"uM","error":"0.0"},{"growth_media":"Wickerman synthetiv medium","concentration":"0.261","concentration_units":"uM","error":"0.0"},{"growth_media":"Wickerman synthetiv medium","concentration":"2.368","concentration_units":"uM","error":"0.0"},{"growth_media":"Wickerman synthetiv medium","concentration":"0.342","concentration_units":"uM","error":"0.0"},{"growth_media":"Wickerman synthetiv medium","concentration":"1.12","concentration_units":"uM","error":"0.0"},{"growth_media":"Wickerman synthetiv medium","concentration":"3.216","concentration_units":"uM","error":"0.0"},{"growth_media":"Wickerman synthetiv medium","concentration":"1.184","concentration_units":"uM","error":"0.0"},{"growth_media":"Wickerman synthetiv medium","concentration":"0.389","concentration_units":"uM","error":"0.0"},{"growth_media":"Wickerman synthetiv medium","concentration":"0.517","concentration_units":"uM","error":"0.0"}],"references":[{"pubmed_id":11261997,"citation":"Vianna, E., Ebeler, S. E. (2001). \"Monitoring ester formation in grape juice fermentations using solid phase microextraction coupled with gas chromatography-mass spectrometry.\" J Agric Food Chem 49:589-595."},{"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":[]}