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

CAS: 622-96-8 Cat. No.: E123489 분자식: C₂H₅C₆H₄CH₃ 분자량: 120.19 Beilstein Registry Number: 1903007 EC 번호: 210-761-2

등급 & 순도 ≥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

사양

동의어

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-

사양 및 순도

≥97%

보관 조건

Room temperature

배송

Normal

순수함

≥97%

이름과 식별자

Pubchem Sid

488181568

Pubchem Sid Url

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

정식 스마일

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

이성체 SMILES

CCC1=CC=C(C=C1)C

WGK 독일

3

RTECS

XT2550000

UN 번호

3295

포장 그룹

I

분자량

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
    • 분류 Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Insoluble in water.
• 굴절률: 1.495
• 발화점(°F): 109.4 °F
• 발화점(°C): 36°C(Lit.)
• 끓는점(°C): 161°C
• 녹는점(°C): -62°C
• 분자량: 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