(1-13C)cyclohexan-1-ol

• ChemBase ID: 137118
• Molecular Formular: C6H12O
• Molecular Mass: 101.15153484
• Monoisotopic Mass: 101.09216984
• SMILES: C1CC[13CH](CC1)O
• Canonical SMILES: O[13CH]1CCCCC1
• InChI: InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2/i6+1
• InChIKey: HPXRVTGHNJAIIH-PTQBSOBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-^1^3C)cyclohexan-1-ol
• IUPAC Traditional name: (1-^1^3C)cyclohexan-1-ol
• Synonyms: Cyclohexyl alcohol-1-13C; Cyclohexanol-1-13C; 六氢苯酚-1-13C; 环己醇-1-13C

Database IDs

• CAS Number: 38134-57-5
• MDL Number: MFCD00083929
• PubChem SID: 162231383; 24872716
• PubChem CID: 16213541

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.)
• Density: 0.957 g/mL at 25 °C
• Refractive Index: n20/D 1.465(lit.)
• Mass Shift: M+1

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-H315-H332-H335
• GHS Precautionary statements: P261

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 101.15 by atom % calculation
• Linear Formula: 13CC5H11OH

DETAILS

Sigma Aldrich - 492086

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.