3-(4-tert-butylphenyl)cyclohexan-1-ol

• ChemBase ID: 247213
• Molecular Formular: C16H24O
• Molecular Mass: 232.36116
• Monoisotopic Mass: 232.18271539
• SMILES: C(c1ccc(C2CC(O)CCC2)cc1)(C)(C)C
• Canonical SMILES: OC1CCCC(C1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C16H24O/c1-16(2,3)14-9-7-12(8-10-14)13-5-4-6-15(17)11-13/h7-10,13,15,17H,4-6,11H2,1-3H3
• InChIKey: VBAQVFCZCXSCIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-tert-butylphenyl)cyclohexan-1-ol
• IUPAC Traditional name: 3-(4-tert-butylphenyl)cyclohexan-1-ol
• Synonyms: 3-(4-tert-butylphenyl)cyclohexan-1-ol

Database IDs

• MDL Number: MFCD21404787
• PubChem SID: 164303123
• PubChem CID: 64516523

CALCULATED PROPERTIES

• Acid pKa: 15.24161
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.246573
• LogD (pH = 7.4): 4.246573
• Log P: 4.246573
• Molar Refractivity: 72.585 cm^3
• Polarizability: 28.512796 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 4.501

Product Information

• Purity: 95%