{"ymdb_id":"YMDB16031","created_at":"2016-08-03T23:52:08.000Z","updated_at":"2016-09-10T00:52:12.000Z","name":"Isohexanol","cas":null,"state":null,"melting_point":null,"description":"Isohexanol belongs to the family of Primary Alcohols. These are compounds comprising the primary alcohol functional group, with the general strucuture RCOH (R=alkyl, aryl)","experimental_water_solubility":null,"experimental_logp_hydrophobicity":null,"location":null,"synthesis_reference":null,"chebi_id":null,"hmdb_id":null,"kegg_id":null,"pubchem_id":null,"cs_id":null,"foodb_id":null,"wikipedia_link":null,"biocyc_id":null,"iupac":"4-methylpentan-1-ol","traditional_iupac":"4-methyl-1-pentanol","logp":"1.536909707333333","pka":null,"alogps_solubility":"1.07e+01 g/l","alogps_logp":"1.84","alogps_logs":"-0.98","acceptor_count":"1","donor_count":"1","rotatable_bond_count":"3","polar_surface_area":"20.23","refractivity":"31.284499999999998","polarizability":"13.05218539706355","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"-2.017724369378791","pka_strongest_acidic":"16.785723892595357","bioavailability":"1","number_of_rings":"0","rule_of_five":"1","ghose_filter":"0","veber_rule":"1","mddr_like_rule":"0","synonyms":[],"pathways":[],"growth_conditions":[],"references":[{"pubmed_id":19845354,"citation":"Robinson AL, Ebeler SE, Heymann H, Boss PK, Solomon PS, Trengove RD. (2009). \"Interactions between wine volatile compounds and grape and wine matrix components influence aroma compound headspace partitioning.\" J Agric Food Chem. 2009 Nov 11;57(21):10313-22."}],"proteins":[]}