1-Benzylcyclohexan-1-ol , CAS No.1944-01-0

CAS: 1944-01-0 Cat. No.: B1365143 分子式: C₁₃H₁₈O 分子量: 190.286 EC番号: 217-740-7 PubChem CID: 74753

Storage

Room temperature

Specifications

保管条件

Room temperature

名前と識別子

• カノニカル・スマイル: C1CCC(CC1)(CC2=CC=CC=C2)O
• IUPAC Name: 1-benzylcyclohexan-1-ol
• InChIKey: FELACZRZMOTSPB-UHFFFAOYSA-N
• INCHI: 1S/C13H18O/c14-13(9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1,3-4,7-8,14H,2,5-6,9-11H2
• 異性体SMILES: C1CCC(CC1)(CC2=CC=CC=C2)O
• PubChem CID: 74753
• 分子量: 190.286

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 分類 Organooxygen compounds
      • Subclass Alcohols and polyols
        • Level5 Secondary alcohols
          • Level6 Cyclohexanols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Secondary alcohols
• Direct Parent: Cyclohexanols
• Alternative Parents: Benzene and substituted derivatives Tertiary alcohols Cyclic alcohols and derivatives Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cyclohexanol - Benzenoid - Monocyclic benzene moiety - Tertiary alcohol - Cyclic alcohol - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as cyclohexanols. These are compounds containing an alcohol group attached to a cyclohexane ring.
• 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

化学的性質と物理的性質

• 分子量: 190.280 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 190.136 Da
• Monoisotopic Mass: 190.136 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 164.000
• 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