(2S)-(1-13C)propane-1,2-diol

• ChemBase ID: 136440
• Molecular Formular: C3H8O2
• Molecular Mass: 77.08707484
• Monoisotopic Mass: 77.05578433
• SMILES: C[C@@H]([13CH2]O)O
• Canonical SMILES: O[13CH2][C@@H](O)C
• InChI: InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1/i2+1
• InChIKey: DNIAPMSPPWPWGF-QQPKUSCQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-(1-^1^3C)propane-1,2-diol
• IUPAC Traditional name: (2S)-(1-^1^3C)propane-1,2-diol
• Synonyms: (S)-(+)-1,2-Propanediol-1-13C

Database IDs

• MDL Number: MFCD19053166
• PubChem SID: 162230710
• PubChem CID: 71309813

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.79210407
• LogD (pH = 7.4): -0.79210407
• Log P: -0.79210407
• Molar Refractivity: 18.9724 cm^3
• Polarizability: 7.5336413 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.470763

PROPERTIES

Physical Property

• Boiling Point: 186-188 °C/765 mmHg(lit.)
• Density: 1.049 g/mL at 20 °C
• Mass Shift: M+1

Safety Information

• German water hazard class: 1

Product Information

• Purity: 96% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 77.08 by atom % calculation
• Linear Formula: CH3CH(OH)13CH2OH

DETAILS

Sigma Aldrich - 718548

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.