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

• ChemBase ID: 148845
• Molecular Formular: C3H8O2
• Molecular Mass: 76.09442
• Monoisotopic Mass: 76.0524295
• SMILES: OCC(C)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: propane-1,2-di(^2H)ol
• IUPAC Traditional name: propane-1,2-di(^2H)ol
• Synonyms: Propylene glycol-(OD)2; 1,2-Propane(diol-d2); 丙二醇-(OD)2; 1,2-丙二醇-d2

Database IDs

• CAS Number: 58161-11-8
• MDL Number: MFCD00084175
• PubChem SID: 162243018; 24872251
• PubChem CID: 12203549

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: 103 °C; 217.4 °F
• Density: 1.063 g/mL at 25 °C
• Mass Shift: M+2

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 78.07 by atom % calculation
• Linear Formula: CH3CH(OD)CH2OD

DETAILS

Sigma Aldrich - 487201

Packaging
10 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.