{"ymdb_id":"YMDB01415","created_at":"2011-07-25T20:34:59.000Z","updated_at":"2016-09-08T18:36:39.000Z","name":"4-Mercapto-4-methylpentan-2-one","cas":"19872-52-7","state":null,"melting_point":null,"description":"4-Mercapto-4-methylpentan-2-one is a volatile thiol and a major varietal aroma found in Sauvignon blanc wine and produced during fermentation. It is responsible for gooseberry-like aromas in Sauvignon blanc wines.","experimental_water_solubility":null,"experimental_logp_hydrophobicity":null,"location":"extracellular","synthesis_reference":null,"chebi_id":null,"hmdb_id":null,"kegg_id":null,"pubchem_id":"88290","cs_id":"79650","foodb_id":null,"wikipedia_link":"4-Mercapto-4-methylpentan-2-one","biocyc_id":null,"iupac":"4-methyl-4-sulfanylpentan-2-one","traditional_iupac":"4-methyl-4-sulfanylpentan-2-one","logp":"1.2670096590000004","pka":"19.187992120103495","alogps_solubility":"1.22e+00 g/l","alogps_logp":"2.01","alogps_logs":"-2.04","acceptor_count":"1","donor_count":"1","rotatable_bond_count":"2","polar_surface_area":"17.07","refractivity":"37.7804","polarizability":"14.608897402010452","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"-7.301481370682229","pka_strongest_acidic":"9.924465813766583","bioavailability":"1","number_of_rings":"0","rule_of_five":"1","ghose_filter":"0","veber_rule":"1","mddr_like_rule":"0","synonyms":["4-mercapto-4-methyl-2-pentanone","4-methyl-4-mercapto-2-pentanone","4-Methyl-4-sulfanyl-2-pentanone","4-Methyl-4-thiolpentan-2-one","4-sulfanyl-4-methylpentan-2-one","4-Sulphanyl-4-methylpentan-2-one"],"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":[]}