{"ymdb_id":"YMDB15950","created_at":"2016-08-03T23:49:40.000Z","updated_at":"2016-09-12T20:54:14.000Z","name":"3-Octanone","cas":null,"state":"Liquid","melting_point":null,"description":"3-Octanone, or ethyl pentyl ketone is found in cornmint. Ethyl pentyl ketone is a flavouring ingredient. Ethyl pentyl ketone belongs to the family of Ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be H) [1]. (Reference: [1] IUPAC. Compendium of Chemical Terminology, 2nd ed. (the \"Gold Book\"). Compiled by A. D. McNaught and A. Wilkinson. Blackwell Scientific Publications, Oxford (1997). XML on-line corrected version: http://goldbook.iupac.org (2006-) created by M. Nic, J. Jirat, B. Kosata; updates compiled by A. Jenkins. ISBN 0-9678550-9-8. doi:10.1351/goldbook. (PAC, 1995, 67, 1307 (Glossary of class names of organic compounds and reactivity intermediates based on structure (IUPAC Recommendations 1995)) on page 1346)).","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":"octan-3-one","traditional_iupac":"3-octanone","logp":"2.841057497333334","pka":null,"alogps_solubility":"1.48e+00 g/l","alogps_logp":"2.61","alogps_logs":"-1.94","acceptor_count":"1","donor_count":"0","rotatable_bond_count":"5","polar_surface_area":"17.07","refractivity":"39.2516","polarizability":"16.283690500006315","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"-7.340913554139979","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":[]}