(2H11)cyclohexan-1-ol

• ChemBase ID: 135003
• Molecular Formular: C6H12O
• Molecular Mass: 100.15888
• Monoisotopic Mass: 100.088815
• SMILES: C1CCC(CC1)O
• 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: (^2H₁₁)cyclohexan-1-ol
• IUPAC Traditional name: (^2H₁₁)cyclohexan-1-ol
• Synonyms: Cyclohexyl alcohol-d11; Cyclohexan-d11-ol; 环己醇-d11; 环己烷基-d11-醇

Database IDs

• CAS Number: 93131-17-0
• MDL Number: MFCD01075411
• PubChem SID: 162229278; 24882137
• PubChem CID: 12198348

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: 11.669966 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.)
• Flash Point: 154.4 °F; 68 °C
• Density: 1.052 g/mL at 25 °C
• Mass Shift: M+11

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 20/22-37/38
• Safety Statements: 24/25
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302 + H332-H315-H335
• GHS Precautionary statements: P261

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 111.01 by atom % calculation
• Empirical Formula (Hill Notation): C6D11HO

DETAILS

Sigma Aldrich - 614068

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.