4-Ethyltoluene - ≥97% , CAS No.622-96-8

CAS: 622-96-8 Cat. No.: E123489 Molecular Weight: 120.19 Beilstein Registry Number: 1903007 EC Number: 210-761-2

GRADE & PURITY ≥97%

Synonyms

1-Methyl-4-ethylbenzene | UNII-G6JY83VLB5 | 4-Ethyltoluene | AKOS015889277 | E0186 | CAS-622-96-8 | BDBM50167943 | p-ethyl toluene | Tox21_200472 | NCGC00258026-01 | WLN: 2R D1 | para-Ethyltoluene | 1,4-methylethylbenzene | InChI=1/C9H12/c1-3-9-6-4-8(2)5-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1-Methyl-4-ethylbenzene | UNII-G6JY83VLB5 | 4-Ethyltoluene | AKOS015889277 | E0186 | CAS-622-96-8 | BDBM50167943 | p-ethyl toluene | Tox21_200472 | NCGC00258026-01 | WLN: 2R D1 | para-Ethyltoluene | 1, 4-methylethylbenzene | InChI=1/C9H12/c1-3-9-6-4-8(2)5-

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488181568
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181568
• Canonical Smiles: CCC1=CC=C(C=C1)C
• IUPAC Name: 1-ethyl-4-methylbenzene
• InChIKey: JRLPEMVDPFPYPJ-UHFFFAOYSA-N
• INCHI: 1S/C9H12/c1-3-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
• Isomeric SMILES: CCC1=CC=C(C=C1)C
• WGK Germany: 3
• RTECS: XT2550000
• UN Number: 3295
• Packing Group: I
• Molecular Weight: 120.19
• Beilstein: 1903007
• Reaxy-Rn: 1903007
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1903007&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Toluenes
• Alternative Parents: Aromatic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Toluene - Aromatic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane group.
• External Descriptors: Not available

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: Insoluble in water.
• Refractive Index: 1.495
• Flash Point(°F): 109.4 °F
• Flash Point(°C): 36°C(Lit.)
• Boil Point(°C): 161°C
• Melt Point(°C): -62°C
• Molecular Weight: 120.190 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• 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: 68.100
• 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. Jinhua Xu, Minghui Tang, Jinyu Zhang, Wenmin Zhang, Shiye Xie, Lan Zhang.  (2025)  Green and Controlled Synthesis of Copper-Based Tryptophan Flower-like Chiral Metal-Organic Framework for Enantioselective Recognition and Volatile Organic Compound Separation.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:40339186] [10.1016/j.chroma.2025.466020]