(2H6)propane-1,2-diol

• ChemBase ID: 134957
• Molecular Formular: C3H8O2
• Molecular Mass: 76.09442
• Monoisotopic Mass: 76.0524295
• SMILES: CC(CO)O
• Canonical SMILES: OCC(O)C
• InChI: InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3
• InChIKey: DNIAPMSPPWPWGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₆)propane-1,2-diol
• IUPAC Traditional name: (^2H₆)propane-1,2-diol
• Synonyms: Propylene-d6 glycol; 1,2-Propane-d6-diol; 丙二醇-d6; 1,2-丙二醇-d6

Database IDs

• MDL Number: MFCD00142483
• PubChem SID: 162229232
• PubChem CID: 71309005

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: 103 °C; 217.4 °F
• Density: 1.118 g/mL at 25 °C
• Mass Shift: M+6

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 82.13 by atom % calculation
• Linear Formula: CD3CD(OH)CD2OH

DETAILS

Sigma Aldrich - 614416

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.