{"ymdb_id":"YMDB16044","created_at":"2016-08-03T23:52:19.000Z","updated_at":"2016-09-10T00:52:25.000Z","name":"Mercaptoacetone","cas":null,"state":null,"melting_point":null,"description":"Mercaptoacetone, or 1-Mercapto-2-propanone is found in animal foods. 1-Mercapto-2-propanone is present in pork volatiles. 1-Mercapto-2-propanone is used in roast pork flavours. 1-Mercapto-2-propanone 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":"1-sulfanylpropan-2-one","traditional_iupac":"1-sulfanylpropan-2-one","logp":"0.3328452296666665","pka":"18.70021659010617","alogps_solubility":"1.30e+01 g/l","alogps_logp":"0.81","alogps_logs":"-0.84","acceptor_count":"1","donor_count":"1","rotatable_bond_count":"1","polar_surface_area":"17.07","refractivity":"24.024","polarizability":"9.213649173653284","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"-7.480842943909213","pka_strongest_acidic":"9.602243715693449","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":[]}