[(1R,2R)-2-(hydroxymethyl)cyclohexyl]methanol

• ChemBase ID: 87584
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: OC[C@H]1[C@@H](CCCC1)CO
• Canonical SMILES: OC[C@@H]1CCCC[C@H]1CO
• InChI: InChI=1S/C8H16O2/c9-5-7-3-1-2-4-8(7)6-10/h7-10H,1-6H2/t7-,8-/m0/s1
• InChIKey: XDODWINGEHBYRT-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,2R)-2-(hydroxymethyl)cyclohexyl]methanol
• IUPAC Traditional name: [(1R,2R)-2-(hydroxymethyl)cyclohexyl]methanol
• Synonyms: trans-(Cyclohexane-1,2-diyl)dimethanol; trans-1,2-Bis(hydroxymethyl)cyclohexane; (1R-trans)-1,2-Cyclohexanedimethanol; (1R,2R)-1,2-Bis(hydroxymethyl)cyclohexane; (1R,2R)-1,2-Cyclohexanedimethanol

Database IDs

• CAS Number: 25712-33-8; 65376-05-8
• MDL Number: MFCD09260493
• PubChem SID: 162074624
• PubChem CID: 11217323

CALCULATED PROPERTIES

• Acid pKa: 15.157859
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5240004
• LogD (pH = 7.4): 0.5240004
• Log P: 0.5240004
• Molar Refractivity: 40.4066 cm^3
• Polarizability: 15.977569 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid

Safety Information

• Storage Warning: Irritant