4-Cyclohexylresorcinol , CAS No.2138-20-7

CAS: 2138-20-7 Cat. No.: C1060440 분자식: C₁₂H₁₆O₂ 분자량: 192.258 PubChem CID: 75055

Storage

Room temperature

Specifications

보관 조건

Room temperature

이름과 식별자

• 정식 스마일: C1CCC(CC1)C2=C(C=C(C=C2)O)O
• IUPAC Name: 4-cyclohexylbenzene-1,3-diol
• InChIKey: LSEHCENPUMUIKC-UHFFFAOYSA-N
• INCHI: 1S/C12H16O2/c13-10-6-7-11(12(14)8-10)9-4-2-1-3-5-9/h6-9,13-14H,1-5H2
• 이성체 SMILES: C1CCC(CC1)C2=C(C=C(C=C2)O)O
• PubChem CID: 75055
• 분자량: 192.258

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Cyclohexylphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Cyclohexylphenols
• Alternative Parents: Resorcinols 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cyclohexylphenol - Resorcinol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as cyclohexylphenols. These are compounds containing a cyclohexane lined to a phenol group.
• 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

• 녹는점(°C): 123-125°C
• 분자량: 192.250 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 192.115 Da
• Monoisotopic Mass: 192.115 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 175.000
• 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