Pentamethylbenzene - ≥98% , CAS No.700-12-9

CAS: 700-12-9 Cat. No.: P124497 분자식: C₆H(CH₃)₅ 분자량: 148.24 Beilstein Registry Number: 1905349 EC 번호: 211-837-8

GRADE & PURITY ≥98%

Synonyms

1,2,3,4,5-Pentamethylbenzene

Storage

Room temperature

Shipped In

Normal

Specifications

동의어

1,2,3,4,5-Pentamethylbenzene

사양 및 순도

≥98%

보관 조건

Room temperature

배송

Normal

순수함

≥98%

이름과 식별자

Pubchem Sid

508812345

정식 스마일

CC1=CC(=C(C(=C1C)C)C)C

IUPAC Name

1,2,3,4,5-pentamethylbenzene

InChIKey

BEZDDPMMPIDMGJ-UHFFFAOYSA-N

INCHI

1S/C11H16/c1-7-6-8(2)10(4)11(5)9(7)3/h6H,1-5H3

이성체 SMILES

CC1=CC(=C(C(=C1C)C)C)C

WGK 독일

3

분자량

148.24

Beilstein

1905349

Reaxy-Rn

1905349

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1905349&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Aromatic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Aromatic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• External Descriptors: methylbenzene

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

화학 및 물리적 특성

• 발화점(°F): 195.8 °F
• 발화점(°C): 91°C
• 끓는점(°C): 231°C
• 녹는점(°C): 49-51°C
• 분자량: 148.240 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 148.125 Da
• Monoisotopic Mass: 148.125 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 114.000
• 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