(2H6)propane-1,3-diol

• ChemBase ID: 134977
• 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-diol
• IUPAC Traditional name: (^2H₆)propane-1,3-diol
• Synonyms: 1,3-Propane-d6-diol; 1,3-Dihydroxypropane-d6; 1,3-Propylene Glycol-d6; 1,3-Propylenediol; 2-Deoxyglycerol; Bio-PDO; NSC 65426; PG; Susterra; Trimethylene glycol; Zemea; Zemea propanediol; β-Propylene glycol; ω-Propanediol; 1,3-Propanediol-d6; 1,3-丙二醇-d6

Database IDs

• MDL Number: MFCD01074057
• PubChem SID: 162229252
• PubChem CID: 57882501

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

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Light Yellow Oil
• Melting Point: -27 °C(lit.)
• Boiling Point: 214 °C(lit.)
• Density: 1.107 g/mL at 25 °C
• Mass Shift: M+6

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 82.07 by atom % calculation
• Linear Formula: HOCD2CD2CD2OH

DETAILS

Sigma Aldrich - 613525

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.