1-[(2H)oxy](2H11)cyclohexane

• ChemBase ID: 146090
• 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: 1-[(^2H)oxy](^2H₁₁)cyclohexane
• IUPAC Traditional name: 1-[(^2H)oxy](^2H₁₁)cyclohexane
• Synonyms: Cyclohexyl alcohol-d12; Cyclohexanol-d12; 六氢苯酚-d12; 环己醇-d12

Database IDs

• CAS Number: 66522-78-9
• EC Number: 266-389-6
• MDL Number: MFCD00064167
• PubChem SID: 24850529; 162240289
• PubChem CID: 2723969

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.)
• Flash Point: 154.4 °F; 68 °C
• Auto Ignition Point: 572 °F
• Density: 1.059 g/mL at 25 °C
• Refractive Index: n20/D 1.4608(lit.)
• Vapor Pressure: 1 mmHg ( 21 °C)
• Mass Shift: M+12

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
• Explode Limits: 12.25 %
• GHS Hazard statements: H302-H315-H332-H335
• GHS Precautionary statements: P261

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 111.99 by atom % calculation
• Linear Formula: C6D11OD

DETAILS

Sigma Aldrich - 175773

Packaging
1, 5 g in ampule
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.