2-(3-methylcyclohexyl)ethan-1-ol

• ChemBase ID: 236923
• Molecular Formular: C9H18O
• Molecular Mass: 142.23862
• Monoisotopic Mass: 142.1357652
• SMILES: C1C(CCCC1CCO)C
• Canonical SMILES: OCCC1CCCC(C1)C
• InChI: InChI=1S/C9H18O/c1-8-3-2-4-9(7-8)5-6-10/h8-10H,2-7H2,1H3
• InChIKey: IENBTXGZXJUUMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylcyclohexyl)ethan-1-ol
• IUPAC Traditional name: 2-(3-methylcyclohexyl)ethanol
• Synonyms: 2-(3-methylcyclohexyl)ethan-1-ol

Database IDs

• MDL Number: MFCD20281658
• PubChem SID: 164292833
• PubChem CID: 64250121

CALCULATED PROPERTIES

• Acid pKa: 17.086618
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2493403
• LogD (pH = 7.4): 2.2493403
• Log P: 2.2493403
• Molar Refractivity: 43.2329 cm^3
• Polarizability: 17.201416 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.934

Product Information

• Purity: 95%