cyclohexane-1,3,5-triol

• ChemBase ID: 293972
• Molecular Formular: C6H12O3
• Molecular Mass: 132.15768
• Monoisotopic Mass: 132.07864424
• SMILES: OC1CC(O)CC(O)C1
• Canonical SMILES: OC1CC(O)CC(C1)O
• InChI: InChI=1S/C6H12O3/c7-4-1-5(8)3-6(9)2-4/h4-9H,1-3H2
• InChIKey: FSDSKERRNURGGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexane-1,3,5-triol
• IUPAC Traditional name: cyclohexane-1,3,5-triol
• Synonyms: Cyclohexane-1,3,5-triol

Database IDs

• CAS Number: 2041-15-8
• MDL Number: MFCD00070580
• PubChem SID: 180679503
• PubChem CID: 230351

CALCULATED PROPERTIES

• Acid pKa: 14.616904
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.7111256
• LogD (pH = 7.4): -1.7111256
• Log P: -1.7111256
• Molar Refractivity: 32.4837 cm^3
• Polarizability: 12.974418 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%