{"ymdb_id":"YMDB01607","created_at":"2011-08-31T03:27:20.000Z","updated_at":"2016-09-08T18:36:53.000Z","name":"3-Oxo-7,8-dihydro-alpha-ionol","cas":null,"state":null,"melting_point":null,"description":"3-Oxo-7,8-dihydro-alpha-ionol is a volatile aroma compound released during grape alcoholic fermentation.","experimental_water_solubility":null,"experimental_logp_hydrophobicity":null,"location":null,"synthesis_reference":null,"chebi_id":null,"hmdb_id":null,"kegg_id":null,"pubchem_id":"118284","cs_id":"105714","foodb_id":null,"wikipedia_link":null,"biocyc_id":null,"iupac":"4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-2-en-1-one","traditional_iupac":"4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-2-en-1-one","logp":"2.4724980766666667","pka":null,"alogps_solubility":"5.74e-01 g/l","alogps_logp":"2.39","alogps_logs":"-2.56","acceptor_count":"2","donor_count":"1","rotatable_bond_count":"3","polar_surface_area":"37.3","refractivity":"62.7445","polarizability":"24.828325961271418","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"-1.6257701650937402","pka_strongest_acidic":"17.680863757370723","bioavailability":"1","number_of_rings":"1","rule_of_five":"1","ghose_filter":"1","veber_rule":"1","mddr_like_rule":"0","synonyms":["4-(3-Hydroxybutyl)-3,5,5-trimethyl-2-cyclohexen-1-one","4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-2-en-1-one","Blumenol C"],"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":[]}