{"ymdb_id":"YMDB16021","created_at":"2016-08-03T23:51:59.000Z","updated_at":"2016-09-10T00:52:23.000Z","name":"Isoamyl isobutyrate","cas":null,"state":null,"melting_point":null,"description":"Isoamyl isobutyrate, or 3-methylbutyl 2-methylpropanoate is a flavouring ingredient. 3-Methylbutyl 2-methylpropanoate belongs to the family of Carboxylic Acid Esters. These are carboxylic acid derivatives in which the carbo atom from the carbonyl group is atached to an alkyl or oaryl moiety through an oxygen atom (forming an ester group).","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 2-methylpropanoate","traditional_iupac":"3-methylbutyl 2-methylpropanoate","logp":"2.776988577999999","pka":null,"alogps_solubility":"8.90e-01 g/l","alogps_logp":"2.89","alogps_logs":"-2.25","acceptor_count":"1","donor_count":"0","rotatable_bond_count":"5","polar_surface_area":"26.3","refractivity":"45.03640000000001","polarizability":"19.198734698675914","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"-7.065525013374948","pka_strongest_acidic":null,"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":[]}