(2H6)propane-1,3-di(2H)ol

• ChemBase ID: 134736
• Molecular Formular: C3H8O2
• Molecular Mass: 76.09442
• Monoisotopic Mass: 76.0524295
• SMILES: C(CO)CO
• Canonical SMILES: OCCCO
• InChI: InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
• InChIKey: YPFDHNVEDLHUCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₆)propane-1,3-di(^2H)ol
• IUPAC Traditional name: (^2H₆)propane-1,3-di(^2H)ol
• Synonyms: 1,3-Propanediol-d8; 1,3-丙二醇-d8

Database IDs

• MDL Number: MFCD01074016
• PubChem SID: 162229012
• PubChem CID: 71308889

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: 7.669779 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: 199.4 °F; 93 °C
• Density: 1.162 g/mL at 25 °C
• 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: DOCD2CD2CD2OD

DETAILS

Sigma Aldrich - 589535

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.