(2H6)propane-1,2-di(2H)ol

• ChemBase ID: 147580
• 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-di(^2H)ol
• IUPAC Traditional name: (^2H₆)propane-1,2-di(^2H)ol
• Synonyms: Propylene glycol-d8; 1,2-Propanediol-d8; 丙二醇-d8; 1,2-丙二醇-d8

Database IDs

• CAS Number: 80156-55-4
• MDL Number: MFCD00142484
• PubChem SID: 24871983; 162241767
• PubChem CID: 16213271

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: 7.669779 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: 1.143 g/mL at 25 °C
• Refractive Index: n20/D 1.432(lit.)
• Mass Shift: M+8

Safety Information

• German water hazard class: 1

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 83.98 by atom % calculation
• Linear Formula: CD3CD(OD)CD2OD

DETAILS

Sigma Aldrich - 486272

Packaging
5 g in glass bottle
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.