1,2,4-Trimethylbenzene - Standard for GC, ≥99.5%(GC) , CAS No.95-63-6

CAS: 95-63-6 Cat. No.: T110888 Molecular Weight: 120.19 Beilstein Registry Number: 1903005 EC Number: 202-436-9

GRADE & PURITY Standard for GC, ≥99.5%(GC)

Synonyms

1,2,4-TRIMETHYLBENZENE|Pseudocumene|95-63-6|Pseudocumol|Psi-cumene|as-Trimethylbenzene|1,3,4-Trimethylbenzene|Benzene, 1,2,4-trimethyl-|Uns-trimethylbenzene|1,2,5-Trimethylbenzene|Asymmetrical trimethylbenzene|.psi.-Cumene|1,2,4-trimethyl-benzene|Benzene,

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

1, 2, 4-TRIMETHYLBENZENE | Pseudocumene | 95-63-6 | Pseudocumol | Psi-cumene | as-Trimethylbenzene | 1, 3, 4-Trimethylbenzene | Benzene, 1, 2, 4-trimethyl- | Uns-trimethylbenzene | 1, 2, 5-Trimethylbenzene | Asymmetrical trimethylbenzene | .psi.-Cumene | 1, 2, 4-trimethyl-benzene | Benzene,

Specifications & Purity

Standard for GC, ≥99.5%(GC)

Storage

Room temperature

Shipped In

FedEx DG Service

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

Grade

Standard for GC

Purity

≥99.5%(GC)

Names and Identifiers

• 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

• 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

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