cyclohexane-1,2-diol

• ChemBase ID: 110137
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: OC1CCCCC1O
• Canonical SMILES: OC1CCCCC1O
• InChI: InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2
• InChIKey: PFURGBBHAOXLIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexane-1,2-diol
• IUPAC Traditional name: 1,2-cyclohexanediol
• Synonyms: Hexahydrocatechol; 1,2-Cyclohexanediol, cis + trans; cyclohexane-1,2-diol; 1,2-CYCLOHEXANEDIOL, cis-trans; 1,2-环己二醇,顺式+反式

Database IDs

• CAS Number: 931-17-9
• EC Number: 213-229-8
• MDL Number: MFCD00003861
• PubChem SID: 162095748
• PubChem CID: 13601

CALCULATED PROPERTIES

• Acid pKa: 13.909715
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.20578985
• LogD (pH = 7.4): 0.20578972
• Log P: 0.20578985
• Molar Refractivity: 30.637 cm^3
• Polarizability: 12.306064 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72°C; 72-76°C
• Boiling Point: 118-120°C/10mm
• Flash Point: >110°C(230°F)
• Hydrophobicity(logP): 0.033

Safety Information

• RTECS: GV0220000
• TSCA Listed: 否

Product Information

• Purity: 95%; 98%

DETAILS

MP Biomedicals - 05213884

MP Biomedicals Rare Chemical collection