1-phenylcyclohexan-1-ol

• ChemBase ID: 294064
• Molecular Formular: C12H16O
• Molecular Mass: 176.25484
• Monoisotopic Mass: 176.12011513
• SMILES: OC1(c2ccccc2)CCCCC1
• Canonical SMILES: OC1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C12H16O/c13-12(9-5-2-6-10-12)11-7-3-1-4-8-11/h1,3-4,7-8,13H,2,5-6,9-10H2
• InChIKey: DTTDXHDYTWQDCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylcyclohexan-1-ol
• IUPAC Traditional name: α-hydroxycyclohexylbenzene
• Synonyms: 1-Phenylcyclohexanol; 1-Phenylcyclohexanol; 1-苯基环己醇

Database IDs

• CAS Number: 1589-60-2
• EC Number: 216-456-0
• MDL Number: MFCD00021393
• Beilstein Number: 1818360
• PubChem SID: 180679595
• PubChem CID: 15319

CALCULATED PROPERTIES

• Acid pKa: 14.082128
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9289353
• LogD (pH = 7.4): 2.9289353
• Log P: 2.9289353
• Molar Refractivity: 53.7777 cm^3
• Polarizability: 21.28509 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-62°C
• Boiling Point: 153°C/20mm

Safety Information

• RTECS: GW0699900
• TSCA Listed: 否

Product Information

• Purity: 97%