1,4,4-trimethylcyclohexan-1-ol

• ChemBase ID: 244294
• Molecular Formular: C9H18O
• Molecular Mass: 142.23862
• Monoisotopic Mass: 142.1357652
• SMILES: C1(CCC(CC1)(C)C)(O)C
• Canonical SMILES: CC1(C)CCC(CC1)(C)O
• InChI: InChI=1S/C9H18O/c1-8(2)4-6-9(3,10)7-5-8/h10H,4-7H2,1-3H3
• InChIKey: QXHUHSXYYKIAGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,4-trimethylcyclohexan-1-ol
• IUPAC Traditional name: 1,4,4-trimethylcyclohexan-1-ol
• Synonyms: 1,4,4-trimethylcyclohexan-1-ol

Database IDs

• MDL Number: MFCD20319781
• PubChem SID: 164300204
• PubChem CID: 59254932

CALCULATED PROPERTIES

• Acid pKa: 18.851921
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1483362
• LogD (pH = 7.4): 2.1483364
• Log P: 2.1483364
• Molar Refractivity: 42.9374 cm^3
• Polarizability: 17.201416 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 2.824

Product Information

• Purity: 95%