4-(hydroxymethyl)cyclohexan-1-ol

• ChemBase ID: 52750
• Molecular Formular: C7H14O2
• Molecular Mass: 130.18486
• Monoisotopic Mass: 130.09937969
• SMILES: C1CC(CCC1O)CO
• Canonical SMILES: OCC1CCC(CC1)O
• InChI: InChI=1S/C7H14O2/c8-5-6-1-3-7(9)4-2-6/h6-9H,1-5H2
• InChIKey: VGRZISGVNOKTQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)cyclohexan-1-ol
• IUPAC Traditional name: 4-(hydroxymethyl)cyclohexan-1-ol
• Synonyms: 4-Hydroxymethyl-cyclohexanol

Database IDs

• CAS Number: 33893-85-5
• MDL Number: MFCD11036248
• PubChem SID: 162057513
• PubChem CID: 12892866

CALCULATED PROPERTIES

• Acid pKa: 17.642954
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.20898761
• LogD (pH = 7.4): 0.20898767
• Log P: 0.20898767
• Molar Refractivity: 35.6758 cm^3
• Polarizability: 14.140562 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%