4-(trans-4-Propylcyclohexyl)phenol - ≥98% , CAS No.81936-33-6

CAS: 81936-33-6 Cat. No.: T404863 Molecular Weight: 218.34 EC Number: 690-919-9 PubChem CID: 3126231

GRADE & PURITY ≥98%

Synonyms

A840223 | AHAZEMSUUYFDMM-UHFFFAOYSA-N | FT-0641844 | SCHEMBL12744495 | 4-Propylcyclohexanephenol | 4-(trans-4-Propylcyclohexyl)phenol | AS-61829 | 4-(4-propyl-1-cyclohexyl)phenol | AHAZEMSUUYFDMM-JOCQHMNTSA-N | DTXSID001002322 | AMY25198 | 4-(4-n-propylcy

Storage

Room temperature

Specifications

Synonyms

A840223 | AHAZEMSUUYFDMM-UHFFFAOYSA-N | FT-0641844 | SCHEMBL12744495 | 4-Propylcyclohexanephenol | 4-(trans-4-Propylcyclohexyl)phenol | AS-61829 | 4-(4-propyl-1-cyclohexyl)phenol | AHAZEMSUUYFDMM-JOCQHMNTSA-N | DTXSID001002322 | AMY25198 | 4-(4-n-propylcy

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488194313
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194313
• Canonical Smiles: CCCC1CCC(CC1)C2=CC=C(C=C2)O
• IUPAC Name: 4-(4-propylcyclohexyl)phenol
• InChIKey: AHAZEMSUUYFDMM-UHFFFAOYSA-N
• INCHI: 1S/C15H22O/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(16)11-9-14/h8-13,16H,2-7H2,1H3
• Isomeric SMILES: CCCC1CCC(CC1)C2=CC=C(C=C2)O
• PubChem CID: 3126231
• Molecular Weight: 218.34
• Reaxy-Rn: 3608407

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Cyclohexylphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Cyclohexylphenols
• Alternative Parents: 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cyclohexylphenol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Melt Point(°C): 138 °C
• Molecular Weight: 218.330 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 218.167 Da
• Monoisotopic Mass: 218.167 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 186.000
• 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