rel-(1r,4r)-cyclohexane-1,4-diol

• ChemBase ID: 815853
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: [C@@H]1(CC[C@H](CC1)O)O
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)O
• InChI: InChI=1S/C6H12O2/c7-5-1-2-6(8)4-3-5/h5-8H,1-4H2/t5-,6+
• InChIKey: VKONPUDBRVKQLM-OLQVQODUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(1r,4r)-cyclohexane-1,4-diol
• IUPAC Traditional name: rel-(1r,4r)-cyclohexane-1,4-diol
• Synonyms: CIS-1,4-CYCLOHEXANEDIOL

Database IDs

• CAS Number: 931-71-5

CALCULATED PROPERTIES

• Acid pKa: 14.951919
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.10602506
• LogD (pH = 7.4): -0.10602508
• Log P: -0.10602506
• Molar Refractivity: 30.945 cm^3
• Polarizability: 12.306064 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%