{"ymdb_id":"YMDB01574","created_at":"2011-08-31T03:24:21.000Z","updated_at":"2016-09-08T18:36:51.000Z","name":"1-(2,3,6-Trimethylphenyl)but-1,3-diene","cas":null,"state":null,"melting_point":null,"description":"1-(2,3,6-Trimethylphenyl)but-1,3-diene is among the most potent of wine odorants. It is formed during wine aging. [PMID: 16104799]","experimental_water_solubility":null,"experimental_logp_hydrophobicity":null,"location":null,"synthesis_reference":null,"chebi_id":null,"hmdb_id":null,"kegg_id":null,"pubchem_id":"17798519","cs_id":null,"foodb_id":null,"wikipedia_link":null,"biocyc_id":null,"iupac":"2-[(1E)-buta-1,3-dien-1-yl]-1,3,4-trimethylbenzene","traditional_iupac":"2-[(1E)-buta-1,3-dien-1-yl]-1,3,4-trimethylbenzene","logp":"4.777427725333334","pka":null,"alogps_solubility":"9.62e-04 g/l","alogps_logp":"4.76","alogps_logs":"-5.25","acceptor_count":"0","donor_count":"0","rotatable_bond_count":"2","polar_surface_area":"0","refractivity":"61.1865","polarizability":"21.619448121360023","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":null,"pka_strongest_acidic":null,"bioavailability":"1","number_of_rings":"1","rule_of_five":"1","ghose_filter":"1","veber_rule":"1","mddr_like_rule":"0","synonyms":[],"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."},{"pubmed_id":16104799,"citation":"Cox, A., Skouroumounis, G. K., Elsey, G. M., Perkins, M. V., Sefton, M. A. (2005). \"Generation of (E)-1-(2,3,6-trimethylphenyl)buta-1,3-diene from C13-norisoprenoid precursors.\" J Agric Food Chem 53:6777-6783."}],"proteins":[]}