{"ymdb_id":"YMDB01622","created_at":"2011-08-31T03:29:09.000Z","updated_at":"2016-09-08T18:36:54.000Z","name":"4-Methylthiobutan-1-ol","cas":"20582-85-8","state":null,"melting_point":null,"description":"4-Methylthio-1-butanol is a off-flavoring volatile sulfur compound responsible for  onion, garlic, earthy and alliaceous odours in wines. 4-Methylthio-1-butanol is particularly found in Merlot wines giving these wines their characteristic aroma. [PMID: 10905736 ; PMID: 18047276]","experimental_water_solubility":null,"experimental_logp_hydrophobicity":null,"location":null,"synthesis_reference":null,"chebi_id":null,"hmdb_id":null,"kegg_id":null,"pubchem_id":"519793","cs_id":"453403","foodb_id":null,"wikipedia_link":null,"biocyc_id":null,"iupac":"4-(methylsulfanyl)butan-1-ol","traditional_iupac":"4-(methylsulfanyl)butan-1-ol","logp":"1.0070219353333334","pka":null,"alogps_solubility":"9.78e+00 g/l","alogps_logp":"0.82","alogps_logs":"-1.09","acceptor_count":"1","donor_count":"1","rotatable_bond_count":"4","polar_surface_area":"20.23","refractivity":"34.7432","polarizability":"14.326131941037989","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"-2.373031099029811","pka_strongest_acidic":"15.973408552743916","bioavailability":"1","number_of_rings":"0","rule_of_five":"1","ghose_filter":"0","veber_rule":"1","mddr_like_rule":"0","synonyms":["1-Butanol, 4-methylthio","4-(Methylsulfanyl)-1-butanol","4-methylsulfanylbutan-1-ol"],"pathways":[],"growth_conditions":[],"references":[],"proteins":[]}