1,2,4-Trimethylbenzene
PubChem CID: 7247
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| Compound Synonyms | 1,2,4-TRIMETHYLBENZENE, 95-63-6, Pseudocumene, Pseudocumol, Psi-cumene, as-Trimethylbenzene, Benzene, 1,2,4-trimethyl-, 1,3,4-Trimethylbenzene, Uns-trimethylbenzene, 1,2,5-Trimethylbenzene, Asymmetrical trimethylbenzene, pseudo-cumene, .psi.-Cumene, 1,2,4-trimethyl-benzene, 1,2,4-Trimethyl benzene, Benzene, 1,2,5-trimethyl-, NSC 65600, HSDB 5293, EINECS 202-436-9, CCRIS 8146, DTXSID6021402, PSUEDO-CUMENE, UNII-34X0W8052F, CHEBI:34039, AI3-03976, NSC-65600, PSEUDOCUMENE [MI], 1,2, 4-Trimethylbenzene, 1,2,5-trimethyl-benzene, DTXCID701402, 1.2.4-TRIMETHYLBENZENE, EC 202-436-9, TRIMETHYLBENZENE, 1,2,4-, 34X0W8052F, 1,2,4-Trimethylbenzene (pseudocumene), 1,2,4-TRIMETHYLBENZENE [HSDB], CAS-95-63-6, 1,2,4-Trimethylbenzene, analytical standard, Assymetrical trimethylbenzene, pseudo cumene, asTrimethylbenzene, Unstrimethylbenzene, PSICUMENE, laquo Psiraquo-Cumene, 1,4-Trimethylbenzene, laquo Psiraquo -Cumene, METHYL-P-XYLENE, 1,2,5Trimethylbenzene, 1,3,4Trimethylbenzene, Benzene,2,4-trimethyl-, Benzene, 1,2,4trimethyl, Benzene, 1,2,5trimethyl, BIDD:ER0682, CHEMBL1797280, WLN: 1R B1 D1, 1,2,4-Trimethylbenzene, 98%, 21 - VOCs (Perkin Elmer tubes), BENZENE,1,2,4-TRIMETHYL-, NSC65600, Tox21_200518, Tox21_300049, MFCD00008527, STL268868, 06C - Benzene, Toluene and Xylenes, AKOS000120059, NCGC00247891-01, NCGC00247891-02, NCGC00254118-01, NCGC00258072-01, PS-11947, 1,2,4-Trimethylbenzene (ACD/Name 4.0), NS00006467, S0662, T0469, EN300-20076, G92359, A937622, Q376994, 1,2,4-Trimethylbenzene 100 microg/mL in Methanol, F0001-2275, Z104476700, 1,2,4-Trimethylbenzene, certified reference material, TraceCERT(R), 95-36-3, XBZ |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | Ccccccc6)C))C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | 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. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 86.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,2,4-trimethylbenzene |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.0 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H12 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GWHJZXXIDMPWGX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.543 |
| Rotatable Bond Count | 0.0 |
| State | liquid |
| Logd | 3.452 |
| Synonyms | 1,2,4-Trimethylbenzene, Benzene, 1,2,4-trimethyl-, 1,3,4-Trimethylbenzene, As-trimethylbenzene, Pseudocumene, Pseudocumol, Psi-cumene, Uns-trimethylbenzene, .psi.-cumene, 1,2, 4-Trimethylbenzene, 1,2,4-Trimethyl-benzene, 1,2,4-Trimethylbenzene (acd/name 4.0), 1,2,4-Trimethylbenzene (pseudocumene), 1,2,5-Trimethyl-benzene, 1,2,5-Trimethylbenzene, Asymmetrical trimethylbenzene, Laquo psiraquo -cumene, 1,2,4-trimethyibenzene, 1,2,4-trimethyl benzene, 1,2,4-trimethyl-benzene, 1,2,4-trimethylbenzene, 1,2,44rimethylbenzene, 1,2-4-trimethyl benzene |
| Esol Class | Soluble |
| Compound Name | 1,2,4-Trimethylbenzene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 120.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 120.094 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 120.19 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.365442333333333 |
| Inchi | InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3 |
| Smiles | CC1=CC(=C(C=C1)C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzene and substituted derivatives |
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