2-(2-ethylhexyl)cyclohexan-1-ol

• ChemBase ID: 106991
• Molecular Formular: C14H28O
• Molecular Mass: 212.37152
• Monoisotopic Mass: 212.21401552
• SMILES: CCCCC(CC)CC1CCCCC1O
• Canonical SMILES: CCCCC(CC1CCCCC1O)CC
• InChI: InChI=1S/C14H28O/c1-3-5-8-12(4-2)11-13-9-6-7-10-14(13)15/h12-15H,3-11H2,1-2H3
• InChIKey: NAPNXSKYWJFVIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethylhexyl)cyclohexan-1-ol
• IUPAC Traditional name: 2-(2-ethylhexyl)cyclohexan-1-ol
• Synonyms: 2-(β-ETHYLHEXYL)-1-CYCLOHEXANOL

Database IDs

• CAS Number: 77189-05-0
• PubChem SID: 162093745
• PubChem CID: 246932

CALCULATED PROPERTIES

• Acid pKa: 18.902473
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.600097
• LogD (pH = 7.4): 4.600097
• Log P: 4.600097
• Molar Refractivity: 65.9017 cm^3
• Polarizability: 26.429098 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05202157

MP Biomedicals Rare Chemical collection