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

CAS: 620-14-4 Cat. No.: E113367 분자식: C₉H₁₂ 분자량: 120.19 Beilstein Registry Number: 1850821 EC 번호: 210-626-8

등급 & 순도 ≥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

사양

동의어

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

사양 및 순도

≥98%

보관 조건

Room temperature

배송

Normal

순수함

≥98%

이름과 식별자

Pubchem Sid

508808807

Pubchem Sid Url

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

정식 스마일

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

이성체 SMILES

CCC1=CC=CC(=C1)C

WGK 독일

3

RTECS

DA0712000

UN 번호

3295

포장 그룹

I

분자량

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
    • 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: 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

관련 대상(비인간)

Oryctolagus cuniculus (11301 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

작용 메커니즘

화학 및 물리적 특성

• 용해성: Not miscible or difficult to mix in water.
• 굴절률: 1.496
• 발화점(°F): 100.4 °F
• 발화점(°C): 38℃
• 끓는점(°C): 158-159 °C
• 녹는점(°C): -96°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: 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