(3-methylcyclohexyl)methanol

• ChemBase ID: 247165
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: C1C(CO)CCCC1C
• Canonical SMILES: OCC1CCCC(C1)C
• InChI: InChI=1S/C8H16O/c1-7-3-2-4-8(5-7)6-9/h7-9H,2-6H2,1H3
• InChIKey: KGSNUSZZYWSOFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methylcyclohexyl)methanol
• IUPAC Traditional name: (3-methylcyclohexyl)methanol
• Synonyms: (3-methylcyclohexyl)methanol

Database IDs

• MDL Number: MFCD20126388
• PubChem SID: 164303075
• PubChem CID: 15004795

CALCULATED PROPERTIES

• Acid pKa: 17.624262
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8827252
• LogD (pH = 7.4): 1.8827252
• Log P: 1.8827252
• Molar Refractivity: 38.5549 cm^3
• Polarizability: 15.356882 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.405

Product Information

• Purity: 95%