2,6-di-tert-butyl-4-methylcyclohexan-1-ol

• ChemBase ID: 84625
• Molecular Formular: C15H30O
• Molecular Mass: 226.3981
• Monoisotopic Mass: 226.22966558
• SMILES: OC1C(C(C)(C)C)CC(CC1C(C)(C)C)C
• Canonical SMILES: CC1CC(C(C(C1)C(C)(C)C)O)C(C)(C)C
• InChI: InChI=1S/C15H30O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h10-13,16H,8-9H2,1-7H3
• InChIKey: OIXQKWDQCODZGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-di-tert-butyl-4-methylcyclohexan-1-ol
• IUPAC Traditional name: 2,6-di-tert-butyl-4-methylcyclohexan-1-ol
• Synonyms: 1,3-Di(tert-butyl)-2-hydroxy-5-methylcyclohexane; 2,6-Di(tert-butyl)-4-methylcyclohexan-1-ol

Database IDs

• CAS Number: 163119-16-2
• MDL Number: MFCD00278493
• PubChem SID: 162071741
• PubChem CID: 2782298

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.3609276
• LogD (pH = 7.4): 4.360928
• Log P: 4.360928
• Molar Refractivity: 70.0167 cm^3
• Polarizability: 28.2752 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant