(1,2-13C2)propane-1,2-diol

• ChemBase ID: 135117
• Molecular Formular: C3H8O2
• Molecular Mass: 78.07972968
• Monoisotopic Mass: 78.05913917
• SMILES: C[13CH]([13CH2]O)O
• Canonical SMILES: O[13CH2][13CH](O)C
• InChI: InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/i2+1,3+1
• InChIKey: DNIAPMSPPWPWGF-SUEIGJEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2-^1^3C₂)propane-1,2-diol
• IUPAC Traditional name: (1,2-^1^3C₂)propane-1,2-diol
• Synonyms: Propylene glycol-1,2-13C2; 1,2-Propanediol-1,2-13C2; 丙二醇-1,2-13C2; 1,2-丙二醇-1,2-13C2

Database IDs

• MDL Number: MFCD04118140
• PubChem SID: 162229392
• PubChem CID: 71309096

CALCULATED PROPERTIES

• Acid pKa: 14.470763
• 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

PROPERTIES

Physical Property

• Melting Point: -60 °C(lit.)
• Boiling Point: 187 °C(lit.)
• Flash Point: 107 °C; 224.6 °F
• Density: 1.063 g/mL at 25 °C
• Mass Shift: M+2

Safety Information

• German water hazard class: 1

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 78.08 by atom % calculation
• Linear Formula: CH313CH(OH)13CH2OH

DETAILS

Sigma Aldrich - 603678

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.