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

• ChemBase ID: 149715
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: C1CC[C@H]([C@H](C1)CO)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+
• InChIKey: XDODWINGEHBYRT-OCAPTIKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,2S)-2-(hydroxymethyl)cyclohexyl]methanol
• IUPAC Traditional name: [(1R,2S)-2-(hydroxymethyl)cyclohexyl]methanol
• Synonyms: cis-1,2-Cyclohexanedimethanol; 顺-1,2-环己二甲醇

Database IDs

• CAS Number: 15753-50-1
• EC Number: 239-843-6
• MDL Number: MFCD00062987
• PubChem SID: 162243877; 24851365
• PubChem CID: 2724019

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

• Melting Point: 43-45 °C(lit.)
• Flash Point: >113 °C; >235.4 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: C6H10(CH2OH)2

DETAILS

Sigma Aldrich - 189081

Packaging
10 g in glass bottle