1-Ethyl-1-methylcyclopentane , CAS No.16747-50-5

CAS: 16747-50-5 Cat. No.: E1055167 분자식: C₈H₁₆ 분자량: 112.21 EC 번호: 689-392-8 PubChem CID: 28030

Storage

Room temperature

Specifications

보관 조건

Room temperature

이름과 식별자

• 정식 스마일: CCC1(CCCC1)C
• IUPAC Name: 1-ethyl-1-methylcyclopentane
• InChIKey: LETYIFNDQBJGPJ-UHFFFAOYSA-N
• INCHI: 1S/C8H16/c1-3-8(2)6-4-5-7-8/h3-7H2,1-2H3
• 이성체 SMILES: CCC1(CCCC1)C
• PubChem CID: 28030
• 분자량: 112.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Hydrocarbons
    • 분류 Saturated hydrocarbons
      • Subclass Cycloalkanes

• Kingdom: Organic compounds
• Superclass: Hydrocarbons
• 분류: Saturated hydrocarbons
• Subclass: Cycloalkanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Cycloalkanes
• Alternative Parents: Not available
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cycloalkane - Aliphatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains).
• 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

화학 및 물리적 특성

• 분자량: 112.210 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 112.125 Da
• Monoisotopic Mass: 112.125 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 8
• 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