1,2,4-Trimethylbenzene - ≥98% , CAS No.95-63-6

CAS: 95-63-6 Cat. No.: T110885 Molecular Weight: 120.19 Beilstein Registry Number: 1903005 EC Number: 202-436-9

GRADE & PURITY ≥98%

Synonyms

Pseudocumene

Storage

Room temperature

Shipped In

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Overview

1,2,4-Trimethylbenzene, also known as Pseudocumene is an alkylated aromatics that is commonly used in the synthesis of polycyclic aromatic hydrocarbons.

Specifications

Synonyms

Pseudocumene

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

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This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488180353
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180353
• Canonical Smiles: CC1=CC(=C(C=C1)C)C
• IUPAC Name: 1,2,4-trimethylbenzene
• InChIKey: GWHJZXXIDMPWGX-UHFFFAOYSA-N
• INCHI: 1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3
• Isomeric SMILES: CC1=CC(=C(C=C1)C)C
• WGK Germany: 1
• UN Number: 3295
• Packing Group: III
• Molecular Weight: 120.19
• Beilstein: 1903005

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Aromatic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Aromatic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homomonocyclic compound
• Description: This compound 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.
• External Descriptors: a small molecule

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in alcohol, benzene and ether. Slightly soluble in water
• Refractive Index: 1.50484
• Flash Point(°F): 118.4℉
• Flash Point(°C): 48.0℃
• Boil Point(°C): 169.4°C
• Molecular Weight: 120.190 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 120.094 Da
• Monoisotopic Mass: 120.094 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 86.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Bingjie Chen, Peng Liu, Bingzhi Liu, Zhandong Wang, Xiang Gao, William L. Roberts.  (2023)  Low temperature chemistry of 1,2,4-trimethylbenzene in a blend with n-heptane.  COMBUSTION AND FLAME,      [PMID:] [10.1016/j.combustflame.2023.113209]

2. Li Pei, Liu Wei, Liu Xue, Tang Yujing, Qiao Jinliang, Zhang Chunbo, Li Chenggang, Wang Xin, Ji Xiangling.  (2023)  Chain microstructure comparison of two transparent polypropylene resins fractionated by temperature rising elution fractionation.  JOURNAL OF POLYMER RESEARCH,  30  (7): (1-11).  [PMID:] [10.1007/s10965-023-03647-0]

3. Xingjuan Ma, Jiaqi Kong, Wei Wang, Xin Li.  (2022)  Green-Solvent Engineering for Depositing Qualified Phenyl-C61-butyl Acid Methyl Ester Films for Inverted Flexible Perovskite Solar Cells.  ACS Applied Materials & Interfaces,      [PMID:36574762] [10.1021/acsami.2c17694]

4. Jiabin Huang, Xiaoqing Wu, Qifeng Hou, Mengqi Wu, Jiuzhong Yang, Feng Zhang.  (2021)  Molecular Orbital Insight into the Near-Threshold Photoionization Cross Sections of Monocyclic Substituted Aromatic Compounds.  ENERGY & FUELS,      [PMID:] [10.1021/acs.energyfuels.1c01867]

5. Fang Jin, Xianqiao Wang, Tieliang Liu, Linbo Xiao, Ming Yuan, Yangchun Fan.  (2016)  Synthesis of ZSM-5 with the silica source from industrial hexafluorosilicic acid as transalkylation catalyst.  CHINESE JOURNAL OF CHEMICAL ENGINEERING,      [PMID:] [10.1016/j.cjche.2016.11.004]

6. Xiaohong Yang, Changxia Li, Meiling Qi, Liangti Qu.  (2016)  Graphene-ZIF8 composite material as stationary phase for high-resolution gas chromatographic separations of aliphatic and aromatic isomers.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:27423773] [10.1016/j.chroma.2016.07.029]

7. Jing Yang, Liang Zhao, Shaotong Liu, Yuanyuan Wang, Liyi Dai.  (2016)  High-quality bio-oil from one-pot catalytic hydrocracking of kraft lignin over supported noble metal catalysts in isopropanol system.  BIORESOURCE TECHNOLOGY,      [PMID:27123643] [10.1016/j.biortech.2016.04.029]

8. Yao Aiping, Xu Hongliang, Shao Kuizhan, Sun Chunyi, Qin Chao, Wang Xinlong, Su Zhongmin.  (2025)  Guest-induced structural transformation of single-crystal 3D covalent organic framework at room and high temperatures.  Nature Communications,  16  (1): (1-7).  [PMID:39910128] [10.1038/s41467-025-56750-9]

9. Sheng Huang, Husheng Shan, Yafei Xu, Jia Zuo, Yulong Zhao, Xiuquan Gu.  (2024)  Preparation of CsPbBr3@Fe2O3 heterojunction nanocrystals for ppb-level H2S sensing.  CERAMICS INTERNATIONAL,      [PMID:] [10.1016/j.ceramint.2024.04.295]

10. Da-Chun Jiang, Hai-Yuan Zhu.  (2024)  The crystal structure of 1,2,4-tris(bromomethyl)benzene, C9H9Br3.  ZEITSCHRIFT FUR KRISTALLOGRAPHIE-NEW CRYSTAL STRUCTURES,      [PMID:] [10.1515/ncrs-2024-0031]

11. Xue Xiong, Meiling Qi.  (2020)  A novel column fabrication approach for capillary gas chromatography via a cross-linked organogel network with high stability and inertness.  NEW JOURNAL OF CHEMISTRY,  44  (25): (10621-10627).  [PMID:] [10.1039/D0NJ02185G]

12. Zhen Zhang, You Wang, Xueqi Li, Xinran Wu, Yunyi Hu, Rong An, Ling Xu, Xiangdong Qing.  (2025)  A novel chemometric coupling technique combined with HPLC-DAD for rapid quantification and source apportionment of monoaromatic hydrocarbons in soil samples.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2025.112881]