{"ymdb_id":"YMDB16062","created_at":"2016-08-03T23:52:37.000Z","updated_at":"2016-09-12T20:54:04.000Z","name":"P-Cymene","cas":null,"state":"Gas","melting_point":null,"description":"Cymene, or p-cymene, is a naturally occurring aromatic organic compound. It is classified as a hydrocarbon related to a monoterpene. Its structure consists of a benzene ring para-substituted with a methyl group and an isopropyl group. It is insoluble in water, but miscible with ethanol and ether. Cymene is a constituent of a number of essential oils, most commonly the oil of cumin and thyme. There are two less common geometric isomers. o-Cymene, in which the alkyl groups are ortho-substituted, and m-cymene, in which they are meta-substituted. p-Cymene is the only natural isomer. Cymene is common ligand for ruthenium. The parent compound is [(n6-cymene)MCl2]2. This [sandwich compound/half-sandwich compound is prepared by the reaction of ruthenium trichloride with the terpene alpha-phellandrene. The osmium complex is also known (Wikipedia).","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-methyl-4-(propan-2-yl)benzene","traditional_iupac":"cymene","logp":"3.731676356","pka":null,"alogps_solubility":"1.69e-02 g/l","alogps_logp":"4.17","alogps_logs":"-3.90","acceptor_count":"0","donor_count":"0","rotatable_bond_count":"1","polar_surface_area":"0.0","refractivity":"45.29","polarizability":"17.000334634237777","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":"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":[]}