{"ymdb_id":"YMDB16023","created_at":"2016-08-03T23:52:00.000Z","updated_at":"2016-09-10T00:52:23.000Z","name":"Isoamyl octanoate","cas":null,"state":null,"melting_point":null,"description":"Isoamyl octanoate, or 3-methylbutyl octanoate is used in food flavouring.","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":"3-methylbutyl octanoate","traditional_iupac":"3-methylbutyl octanoate","logp":"4.456845624666666","pka":null,"alogps_solubility":"5.44e-03 g/l","alogps_logp":"4.95","alogps_logs":"-4.60","acceptor_count":"1","donor_count":"0","rotatable_bond_count":"10","polar_surface_area":"26.3","refractivity":"63.46690000000001","polarizability":"27.55866680913329","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"-7.032747581683849","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":[],"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":[]}