3,3,5-trimethylcyclohexan-1-ol

• ChemBase ID: 118962
• Molecular Formular: C9H18O
• Molecular Mass: 142.23862
• Monoisotopic Mass: 142.1357652
• SMILES: C1(CC(CC(C1)C)O)(C)C
• Canonical SMILES: CC1CC(O)CC(C1)(C)C
• InChI: InChI=1S/C9H18O/c1-7-4-8(10)6-9(2,3)5-7/h7-8,10H,4-6H2,1-3H3
• InChIKey: BRRVXFOKWJKTGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,5-trimethylcyclohexan-1-ol
• IUPAC Traditional name: 3,3,5-trimethylcyclohexanol
• Synonyms: 3,3,5-trimethylcyclohexanol

Database IDs

• CAS Number: 116-02-9
• MDL Number: MFCD00019378
• PubChem SID: 162107217
• PubChem CID: 8298

CALCULATED PROPERTIES

• Acid pKa: 18.957396
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1547787
• LogD (pH = 7.4): 2.1547787
• Log P: 2.1547787
• Molar Refractivity: 42.8478 cm^3
• Polarizability: 17.201416 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 2.824

Product Information

• Purity: 95%