O-{1,3-bis[(2H)hydroxy]propan-2-yl}(2H)

• ChemBase ID: 148853
• Molecular Formular: C3H8O3
• Molecular Mass: 92.09382
• Monoisotopic Mass: 92.04734412
• SMILES: OCC(CO)O
• Canonical SMILES: OCC(CO)O
• InChI: InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2
• InChIKey: PEDCQBHIVMGVHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: O-{1,3-bis[(^2H)hydroxy]propan-2-yl}(^2H)
• IUPAC Traditional name: O-{1,3-bis[(^2H)hydroxy]propan-2-yl}(^2H)
• Synonyms: Glycer(ol-d3); 甘油-d3

Database IDs

• CAS Number: 7325-16-8
• MDL Number: MFCD00064295
• PubChem SID: 24858474; 162243026
• PubChem CID: 16211950

CALCULATED PROPERTIES

• Acid pKa: 13.605499
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.839014
• LogD (pH = 7.4): -1.8390143
• Log P: -1.839014
• Molar Refractivity: 20.5161 cm^3
• Polarizability: 8.427976 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 20 °C(lit.)
• Boiling Point: 182 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Auto Ignition Point: 698 °F
• Density: 1.302 g/mL at 25 °C
• Refractive Index: n20/D 1.4676(lit.)
• Vapor Density: 3.1 (vs air)
• Mass Shift: M+3

Safety Information

• German water hazard class: 1

Product Information

• Isotopic Purity: 99 atom % D
• Compostion: D2O and H2O, ≤1.5%
• Mol. Weight: mol wt 95.06 by atom % calculation
• Linear Formula: (DOCH2)2CHOD

DETAILS

Sigma Aldrich - 306061

Packaging
1 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.