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

CAS: 622-96-8 Cat. No.: E123489 Fórmula: C₂H₅C₆H₄CH₃ Peso molecular: 120.19 Beilstein Registry Number: 1903007 Número CE: 210-761-2

GRAU & PUREZA ≥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

Especificações

Sinónimos

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-

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥97%

Nomes e identificadores

Pubchem Sid

488181568

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181568

Sorrisos canónicos

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

SMILES isoméricas

CCC1=CC=C(C=C1)C

WGK Alemanha

3

RTECS

XT2550000

Número UN

3295

Grupo de embalagem

I

Peso molecular

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
    • Classe Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrição: 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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Insoluble in water.
• Índice de refração: 1.495
• Ponto de inflamação (°F): 109.4 °F
• Ponto de inflamação (°C): 36°C(Lit.)
• Ponto de ebulição (°C): 161°C
• Ponto de fusão (°C): -62°C
• Peso molecular: 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