{"ymdb_id":"YMDB01416","created_at":"2011-07-25T20:35:06.000Z","updated_at":"2016-09-08T18:36:39.000Z","name":"3-mercaptohexyl acetate","cas":"136954-20-6","state":null,"melting_point":null,"description":"3-Mercaptohexyl acetate is a volatile thiol found in Sauvignon blanc wine and produced during fermentation.","experimental_water_solubility":null,"experimental_logp_hydrophobicity":null,"location":"extracellular","synthesis_reference":null,"chebi_id":null,"hmdb_id":null,"kegg_id":null,"pubchem_id":"88471","cs_id":"452600","foodb_id":null,"wikipedia_link":null,"biocyc_id":null,"iupac":"3-sulfanylhexyl acetate","traditional_iupac":"3-sulfanylhexyl acetate","logp":"1.8236635849999998","pka":null,"alogps_solubility":"2.08e-01 g/l","alogps_logp":"2.88","alogps_logs":"-2.93","acceptor_count":"1","donor_count":"1","rotatable_bond_count":"6","polar_surface_area":"26.3","refractivity":"48.1921","polarizability":"20.17816302041815","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"-6.9938913665179205","pka_strongest_acidic":"10.04614512034316","bioavailability":"1","number_of_rings":"0","rule_of_five":"1","ghose_filter":"1","veber_rule":"1","mddr_like_rule":"0","synonyms":["1-Hexanol, 3-mercapto-, 1-acetate","3-Sulfanylhexyl acetate","ACETATE ION","acetic acid, ion(1-)","Ethanoat","ethanoate","MeCO2 anion"],"pathways":[],"growth_conditions":[],"references":[{"pubmed_id":16524635,"citation":"Masneuf-Pomarede, I., Mansour, C., Murat, M. L., Tominaga, T., Dubourdieu, D. (2006). \"Influence of fermentation temperature on volatile thiols concentrations in Sauvignon blanc wines.\" Int J Food Microbiol 108:385-390."}],"proteins":[]}