1.0 2010-04-08 22:06:51 UTC 2025-11-18 23:00:06 UTC FDB005815 1,2,4-Trimethylbenzene 1,2,4-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-Trimethylbenzene Benzene, 1,2,4-trimethyl- C9H12 120.1916 120.093900384 1,2,4-trimethylbenzene 1,2,4-trimethylbenzene 95-63-6 CC1=CC(C)=C(C)C=C1 InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3 GWHJZXXIDMPWGX-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 derivatives Organic compounds Benzenoids Benzene and substituted derivatives Aromatic homomonocyclic compounds Aromatic hydrocarbons Unsaturated hydrocarbons Aromatic homomonocyclic compound Aromatic hydrocarbon Hydrocarbon Monocyclic benzene moiety Unsaturated hydrocarbon a small molecule trimethylbenzene liquid logp 3.62 ALOGPS logs -3.16 ALOGPS solubility 8.25e-02 g/l ALOGPS melting_point -43.8 oC logp 3.51 ChemAxon iupac 1,2,4-trimethylbenzene ChemAxon average_mass 120.1916 ChemAxon mono_mass 120.093900384 ChemAxon smiles CC1=CC(C)=C(C)C=C1 ChemAxon formula C9H12 ChemAxon inchi InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3 ChemAxon inchikey GWHJZXXIDMPWGX-UHFFFAOYSA-N ChemAxon polar_surface_area 0 ChemAxon refractivity 41.18 ChemAxon polarizability 15.12 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 0 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::EiMs 984 Specdb::CMs 3159 Specdb::CMs 27061 Specdb::CMs 28163 Specdb::CMs 28190 Specdb::CMs 29999 Specdb::CMs 100048 Specdb::CMs 100049 Specdb::CMs 100050 Specdb::CMs 100051 Specdb::CMs 131343 Specdb::CMs 139077 Specdb::MsMs 44310 Specdb::MsMs 44311 Specdb::MsMs 44312 Specdb::MsMs 119370 Specdb::MsMs 119371 Specdb::MsMs 119372 Specdb::MsMs 2390695 Specdb::MsMs 2390696 Specdb::MsMs 2390697 Specdb::MsMs 2575042 Specdb::MsMs 2575043 Specdb::MsMs 2575044 Specdb::NmrOneD 2723 Specdb::NmrOneD 3416 Specdb::NmrOneD 293775 Specdb::NmrOneD 293776 Specdb::NmrOneD 293777 Specdb::NmrOneD 293778 Specdb::NmrOneD 293779 Specdb::NmrOneD 293780 Specdb::NmrOneD 293781 Specdb::NmrOneD 293782 Specdb::NmrOneD 293783 Specdb::NmrOneD 293784 Specdb::NmrOneD 293785 Specdb::NmrOneD 293786 Specdb::NmrOneD 293787 Specdb::NmrOneD 293788 Specdb::NmrOneD 293789 Specdb::NmrOneD 293790 Specdb::NmrOneD 293791 Specdb::NmrOneD 293792 Specdb::NmrOneD 293793 Specdb::NmrOneD 293794 HMDB0013733 Black walnut Type 1 specific Juglans nigra 16719 300.0 300.0 300.0 mg/100 g Cauliflower Type 1 specific Brassica oleracea var. botrytis 3715 Corn Type 1 specific Zea mays 4577 Sweet cherry Type 1 specific Prunus avium 42229 plastic