1.02010-04-08 22:06:51 UTC2019-11-26 03:00:46 UTCFDB0058151,2,4-Trimethylbenzene1,2,4-trimethylbenzene, also known as pseudocumene or psi-cumene, belongs to benzene and substituted derivatives class of compounds. Those are aromatic compounds containing one monocyclic ring system consisting of benzene. 1,2,4-trimethylbenzene is a plastic tasting compound found in black walnut and corn, which makes 1,2,4-trimethylbenzene a potential biomarker for the consumption of these food products. 1,2,4-trimethylbenzene can be found primarily in urine. 1,2,4-trimethylbenzene exists in all eukaryotes, ranging from yeast to humans. 1,2,4-trimethylbenzene is a non-carcinogenic (not listed by IARC) potentially toxic compound.1,2,4-TrimethylbenzeneBenzene, 1,2,4-trimethyl-C9H12120.1916120.0939003841,2,4-trimethylbenzene1,2,4-trimethylbenzene95-63-6CC1=CC(C)=C(C)C=C1InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3GWHJZXXIDMPWGX-UHFFFAOYSA-N belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.Benzene and substituted derivativesOrganic compoundsBenzenoidsBenzene and substituted derivativesAromatic homomonocyclic compoundsAromatic hydrocarbonsUnsaturated hydrocarbonsAromatic homomonocyclic compoundAromatic hydrocarbonHydrocarbonMonocyclic benzene moietyUnsaturated hydrocarbona small moleculetrimethylbenzeneliquidlogp3.62logs-3.16solubility8.25e-02 g/lmelting_point-43.8 oClogp3.51iupac1,2,4-trimethylbenzeneaverage_mass120.1916mono_mass120.093900384smilesCC1=CC(C)=C(C)C=C1formulaC9H12inchiInChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3inchikeyGWHJZXXIDMPWGX-UHFFFAOYSA-Npolar_surface_area0refractivity41.18polarizability15.12rotatable_bond_count0acceptor_count0donor_count0physiological_charge0formal_charge0Specdb::EiMs984Specdb::CMs3159Specdb::CMs27061Specdb::CMs28163Specdb::CMs28190Specdb::CMs29999Specdb::CMs100048Specdb::CMs100049Specdb::CMs100050Specdb::CMs100051Specdb::CMs131343Specdb::CMs139077Specdb::NmrOneD2723Specdb::NmrOneD3416Specdb::NmrOneD293775Specdb::NmrOneD293776Specdb::NmrOneD293777Specdb::NmrOneD293778Specdb::NmrOneD293779Specdb::NmrOneD293780Specdb::NmrOneD293781Specdb::NmrOneD293782Specdb::NmrOneD293783Specdb::NmrOneD293784Specdb::NmrOneD293785Specdb::NmrOneD293786Specdb::NmrOneD293787Specdb::NmrOneD293788Specdb::NmrOneD293789Specdb::NmrOneD293790Specdb::NmrOneD293791Specdb::NmrOneD293792Specdb::NmrOneD293793Specdb::NmrOneD293794Specdb::MsMs119370Specdb::MsMs119371Specdb::MsMs119372Specdb::MsMs2575042Specdb::MsMs2575043Specdb::MsMs2575044Specdb::MsMs44310Specdb::MsMs44311Specdb::MsMs44312Specdb::MsMs2390695Specdb::MsMs2390696Specdb::MsMs2390697Black walnutType 1specificJuglans nigra16719300.0300.0300.0mg/100 gCauliflowerType 1specificBrassica oleracea var. botrytis3715CornType 1specificZea mays4577Sweet cherryType 1specificPrunus avium42229plastic