(1-13C)cyclopentan-1-ol

• ChemBase ID: 135170
• Molecular Formular: C5H10O
• Molecular Mass: 87.12495484
• Monoisotopic Mass: 87.07651978
• SMILES: C1CC[13CH](C1)O
• Canonical SMILES: O[13CH]1CCCC1
• InChI: InChI=1S/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2/i5+1
• InChIKey: XCIXKGXIYUWCLL-HOSYLAQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-^1^3C)cyclopentan-1-ol
• IUPAC Traditional name: (1-^1^3C)cyclopentan-1-ol
• Synonyms: Cyclopentanol-1-13C; 环戊醇-1-13C

Database IDs

• MDL Number: MFCD00083931
• PubChem SID: 162229445
• PubChem CID: 66995318

CALCULATED PROPERTIES

• Acid pKa: 17.949726
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8361248
• LogD (pH = 7.4): 0.8361248
• Log P: 0.8361248
• Molar Refractivity: 24.6745 cm^3
• Polarizability: 9.8283 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -19 °C(lit.)
• Boiling Point: 139-140 °C(lit.)
• Density: 0.959 g/mL at 25 °C
• Mass Shift: M+1

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 87.12 by atom % calculation
• Empirical Formula (Hill Notation): 13CC4H10O

DETAILS

Sigma Aldrich - 603619

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.