{"ymdb_id":"YMDB01747","created_at":"2011-08-31T03:41:41.000Z","updated_at":"2016-09-08T18:37:04.000Z","name":"Methyl vanillate","cas":"3943-74-6","state":"Solid","melting_point":"64 oC","description":"Methyl vanillate is a compound responsible for vanilla aroma obtained from oak.","experimental_water_solubility":null,"experimental_logp_hydrophobicity":null,"location":null,"synthesis_reference":null,"chebi_id":"46477","hmdb_id":null,"kegg_id":null,"pubchem_id":"19844","cs_id":"18693","foodb_id":null,"wikipedia_link":null,"biocyc_id":null,"iupac":"methyl 4-hydroxy-3-methoxybenzoate","traditional_iupac":"vanillate","logp":"1.5154861926666663","pka":null,"alogps_solubility":"3.57e+00 g/l","alogps_logp":"2.12","alogps_logs":"-1.71","acceptor_count":"3","donor_count":"1","rotatable_bond_count":"3","polar_surface_area":"55.760000000000005","refractivity":"46.5274","polarizability":"18.09491265747998","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"-4.896925778812261","pka_strongest_acidic":"8.99693700044588","bioavailability":"1","number_of_rings":"1","rule_of_five":"1","ghose_filter":"1","veber_rule":"0","mddr_like_rule":"0","synonyms":["4-HYDROXY-3-METHOXYBENZOATE","4-Hydroxy-3-methoxybenzoic acid methyl ester","Benzoic acid, 4-hydroxy-3-methoxy-, methyl ester","Methyl 3-methoxy-4-hydroxybenzoate","Methyl 4-hydroxy-3-methoxybenzoate","Methyl ester of 4-hydroxy-3-methoxybenzoic acid","Methyl vanillate","VANILLATE","Vanillic acid methyl","Vanillic acid methyl ester","Vanillic acid, methyl ester"],"pathways":[],"growth_conditions":[],"references":[{"pubmed_id":17616208,"citation":"Loscos, N., Hernandez-Orte, P., Cacho, J., Ferreira, V. (2007). \"Release and formation of varietal aroma compounds during alcoholic fermentation from nonfloral grape odorless flavor precursors fractions.\" J Agric Food Chem 55:6674-6684."}],"proteins":[]}