2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol

• ChemBase ID: 128787
• Molecular Formular: C10H20O2
• Molecular Mass: 172.2646
• Monoisotopic Mass: 172.14632988
• SMILES: OC(C1CCC(CC1O)C)(C)C
• Canonical SMILES: CC1CCC(C(C1)O)C(O)(C)C
• InChI: InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3
• InChIKey: LMXFTMYMHGYJEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol
• IUPAC Traditional name: p-menthane-3,8-diol
• Synonyms: para-Menthane-3,8-diol; 2-Hydroxy-α,α,4-trimethylcyclohexanemethanol; P-Menthane-3,8-diol

Database IDs

• CAS Number: 42822-86-6
• EC Number: 255–9537
• PubChem SID: 162223091
• PubChem CID: 556998
• CHEBI ID: 48250
• Chemspider ID: 484204
• Wikipedia Title: P-Menthane-3,8-diol

CALCULATED PROPERTIES

• Acid pKa: 14.61434
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2347152
• LogD (pH = 7.4): 1.2347151
• Log P: 1.2347152
• Molar Refractivity: 49.1826 cm^3
• Polarizability: 19.6566 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.009 g/cm3