[(2H)oxy]cyclohexane

• ChemBase ID: 136102
• Molecular Formular: C6H12O
• Molecular Mass: 100.15888
• Monoisotopic Mass: 100.088815
• SMILES: OC1CCCCC1
• Canonical SMILES: OC1CCCCC1
• InChI: InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2
• InChIKey: HPXRVTGHNJAIIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(^2H)oxy]cyclohexane
• IUPAC Traditional name: [(^2H)oxy]cyclohexane
• Synonyms: Cyclohexyl alcohol-OD; Cyclohexan(ol-d); 环己醇-OD; 氘代环己醇

Database IDs

• MDL Number: MFCD08702883
• PubChem SID: 162230373
• PubChem CID: 12198342

CALCULATED PROPERTIES

• Acid pKa: 18.183546
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2806934
• LogD (pH = 7.4): 1.2806934
• Log P: 1.2806934
• Molar Refractivity: 29.2755 cm^3
• Polarizability: 11.74312 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 20-22 °C(lit.)
• Boiling Point: 160-161 °C(lit.)
• Density: 0.957 g/mL at 25 °C
• Mass Shift: M+1

Product Information

• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 101.16 by atom % calculation
• Linear Formula: C6H11OD

DETAILS

Sigma Aldrich - 614955

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.