(2H5)propane-1,2,3-tri(2H)ol

• ChemBase ID: 149619
• Molecular Formular: C3H8O3
• Molecular Mass: 92.09382
• Monoisotopic Mass: 92.04734412
• SMILES: C(C(CO)O)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: (^2H₅)propane-1,2,3-tri(^2H)ol
• IUPAC Traditional name: (^2H₅)propane-1,2,3-tri(^2H)ol
• Synonyms: 1,2,3-Propanetriol-d8; Deuterated glycerol; Glycerin-d8; Glycerol-d8

Database IDs

• CAS Number: 7325-17-9
• MDL Number: MFCD00084149
• PubChem SID: 162243782; 24868344
• PubChem CID: 12239075

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: 160 °C; 320 °F
• Density: 1.371 g/mL at 25 °C
• Refractive Index: n20/D 1.466(lit.)
• Mass Shift: M+8

Safety Information

• German water hazard class: 1

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 99.98 by atom % calculation
• Linear Formula: (DOCD2)2CDOD

DETAILS

Sigma Aldrich - 447498

Packaging
1, 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.