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

CAS: 622-96-8 Cat. No.: E123489 Formula: C₂H₅C₆H₄CH₃ 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.
• x_refractive_index: 1.495
• x_flash_point_drop_fahrenheit: 109.4 °F
• x_flash_point_drop_centigrade: 36°C(Lit.)
• x_boil_point_char: 161°C
• x_melt_point_char: -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