4,4-dimethylcyclohexan-1-ol

• ChemBase ID: 68407
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: C1(CCC(CC1)(C)C)O
• Canonical SMILES: OC1CCC(CC1)(C)C
• InChI: InChI=1S/C8H16O/c1-8(2)5-3-7(9)4-6-8/h7,9H,3-6H2,1-2H3
• InChIKey: VUQOIZPFYIVUKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethylcyclohexan-1-ol
• IUPAC Traditional name: 4,4-dimethylcyclohexan-1-ol
• Synonyms: 4,4-Dimethylcyclohexanol; 4,4-dimethylcyclohexan-1-ol

Database IDs

• CAS Number: 932-01-4
• MDL Number: MFCD00101954
• PubChem SID: 162034138
• PubChem CID: 136735

CALCULATED PROPERTIES

• Acid pKa: 18.019367
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8677597
• LogD (pH = 7.4): 1.8677597
• Log P: 1.8677597
• Molar Refractivity: 38.2992 cm^3
• Polarizability: 15.356882 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%