3-Ethyltoluene - ≥98% , CAS No.620-14-4

CAS: 620-14-4 Cat. No.: E113367 分子式: C₉H₁₂ 分子量: 120.19 Beilstein Registry Number: 1850821 EC番号: 210-626-8

グレード＆純度 ≥98%

Synonyms

DTXSID6050386 | m-Ethylmethylbenzene | AKOS009158576 | Benzene, 3-ethyl-1-methyl- | EN300-32024 | F11740 | m-Ethyl_toluene | 1-Ethyl-3-methylbenzene | 1-Ethyl-3-methyl-benzene | M-ETHYLTOLUENE | 1398065-64-9 | 3-ethyl toluene | Toluene, m-ethyl- | Z337707

Storage

Room temperature

Shipped In

Normal

仕様

同義語

DTXSID6050386 | m-Ethylmethylbenzene | AKOS009158576 | Benzene, 3-ethyl-1-methyl- | EN300-32024 | F11740 | m-Ethyl_toluene | 1-Ethyl-3-methylbenzene | 1-Ethyl-3-methyl-benzene | M-ETHYLTOLUENE | 1398065-64-9 | 3-ethyl toluene | Toluene, m-ethyl- | Z337707

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

パブケム・シド

508808807

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/508808807

カノニカル・スマイル

CCC1=CC=CC(=C1)C

IUPAC Name

1-ethyl-3-methylbenzene

InChIKey

ZLCSFXXPPANWQY-UHFFFAOYSA-N

INCHI

1S/C9H12/c1-3-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3

異性体SMILES

CCC1=CC=CC(=C1)C

WGKドイツ

3

RTECS

DA0712000

UN番号

3295

包装グループ

I

分子量

120.19

Beilstein

1850821

Reaxy-Rn

1850821

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1850821&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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: toluenes

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

関連ターゲット（非人間）

Oryctolagus cuniculus (11301 Activities)

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作用メカニズム

化学的性質と物理的性質

• 溶解度: Not miscible or difficult to mix in water.
• 屈折率: 1.496
• 引火点（°F）: 100.4 °F
• 引火点（°C）: 38℃
• 沸点（°C）: 158-159 °C
• 融点（°C）: -96°C
• 分子量: 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: 76.100
• 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