(1S,2S)-2-methylcyclohexan-1-ol

• ChemBase ID: 112649
• Molecular Formular: C7H14O
• Molecular Mass: 114.18546
• Monoisotopic Mass: 114.10446507
• SMILES: C[C@H]1CCCC[C@@H]1O
• Canonical SMILES: C[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C7H14O/c1-6-4-2-3-5-7(6)8/h6-8H,2-5H2,1H3/t6-,7-/m0/s1
• InChIKey: NDVWOBYBJYUSMF-BQBZGAKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-methylcyclohexan-1-ol
• IUPAC Traditional name: (1S,2S)-2-methylcyclohexan-1-ol
• Synonyms: trans-2-METHYLCYCLOHEXANOL

Database IDs

• CAS Number: 7443-52-9
• PubChem SID: 162097471
• PubChem CID: 642632

CALCULATED PROPERTIES

• Acid pKa: 18.738367
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6456662
• LogD (pH = 7.4): 1.6456662
• Log P: 1.6456662
• Molar Refractivity: 33.7471 cm^3
• Polarizability: 13.512976 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05225161

MP Biomedicals Rare Chemical collection