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

• ChemBase ID: 136903
• Molecular Formular: C3H8O2
• Molecular Mass: 77.08707484
• Monoisotopic Mass: 77.05578433
• SMILES: C([13CH2]CO)O
• Canonical SMILES: OC[13CH2]CO
• InChI: InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2/i1+1
• InChIKey: YPFDHNVEDLHUCE-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 285138-84-3
• MDL Number: MFCD00084054
• PubChem SID: 162231170; 24872634
• PubChem CID: 16213502

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: 175 °F; 79 °C
• Density: 1.067 g/mL at 25 °C
• Refractive Index: n20/D 1.44(lit.)
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 77.08 by atom % calculation
• Linear Formula: HOCH213CH2CH2OH

DETAILS

Sigma Aldrich - 491101

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.