(1,3-13C2)propane-1,2,3-triol

• ChemBase ID: 149784
• Molecular Formular: C3H8O3
• Molecular Mass: 94.07912968
• Monoisotopic Mass: 94.05405379
• SMILES: [13CH2](C([13CH2]O)O)O
• Canonical SMILES: O[13CH2]C([13CH2]O)O
• InChI: InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2/i1+1,2+1
• InChIKey: PEDCQBHIVMGVHV-ZDOIIHCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,3-^1^3C₂)propane-1,2,3-triol
• IUPAC Traditional name: (1,3-^1^3C₂)propane-1,2,3-triol
• Synonyms: 1,2,3-Propanetriol-1,3-13C2; 13C Labeled glycerol; Glycerin-1,3-13C2; Glycerol-1,3-13C2; 甘油-1,3-13C2

Database IDs

• CAS Number: 102088-01-7
• MDL Number: MFCD00083974
• PubChem SID: 24872766; 162243946
• PubChem CID: 12239078

CALCULATED PROPERTIES

• Molar Refractivity: 20.5161 cm^3
• Polarizability: 8.232059 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• 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

PROPERTIES

Physical Property

• Melting Point: 20 °C(lit.)
• Boiling Point: 182 °C(lit.)
• Flash Point: 160 °C; 320 °F
• Density: 1.288 g/mL at 25 °C
• Refractive Index: n20/D 1.474(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/38
• Safety Statements: 26-36

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 94.08 by atom % calculation
• Linear Formula: (HO13CH2)2CHOH

DETAILS

Sigma Aldrich - 492639

Packaging
250 mg 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.