(1,2,3-13C3)propane-1,3-diol

• ChemBase ID: 135360
• Molecular Formular: C3H8O2
• Molecular Mass: 79.07238451
• Monoisotopic Mass: 79.06249401
• SMILES: [13CH2]([13CH2]O)[13CH2]O
• Canonical SMILES: O[13CH2][13CH2][13CH2]O
• InChI: InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2/i1+1,2+1,3+1
• InChIKey: YPFDHNVEDLHUCE-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3-^1^3C₃)propane-1,3-diol
• IUPAC Traditional name: (1,2,3-^1^3C₃)propane-1,3-diol
• Synonyms: 1,3-Propanediol-13C3; 1,3-丙二醇-13C3

Database IDs

• CAS Number: 285138-88-7
• MDL Number: MFCD00084056
• PubChem SID: 162229634
• PubChem CID: 71309239

CALCULATED PROPERTIES

• Acid pKa: 15.599172
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1487193
• LogD (pH = 7.4): -1.1487193
• Log P: -1.1487193
• Molar Refractivity: 19.419 cm^3
• Polarizability: 7.5336413 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -27 °C(lit.)
• Boiling Point: 214 °C(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.094 g/mL at 25 °C
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 38
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 79.05 by atom % calculation
• Linear Formula: HO13CH213CH213CH2OH

DETAILS

Sigma Aldrich - 603562

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.