(1,2,3-13C3)propane-1,2,3-triol

• ChemBase ID: 136075
• Molecular Formular: C3H8O3
• Molecular Mass: 95.07178451
• Monoisotopic Mass: 95.05740863
• SMILES: [13CH2]([13CH]([13CH2]O)O)O
• Canonical SMILES: O[13CH2][13CH]([13CH2]O)O
• InChI: InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2/i1+1,2+1,3+1
• InChIKey: PEDCQBHIVMGVHV-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3-^1^3C₃)propane-1,2,3-triol
• IUPAC Traditional name: (1,2,3-^1^3C₃)propane-1,2,3-triol
• Synonyms: 1,2,3-Propanetriol-13C3; 13C Labeled glycerol; Glycerin-13C3; Glycerol-13C3; Glycerol-13C3, d8; 甘油-13C3; 甘油-13C3,d8

Database IDs

• CAS Number: 63346-81-6
• MDL Number: MFCD00083975; MFCD09265039
• PubChem SID: 24884824; 162230346; 24872486
• PubChem CID: 16213438

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: 8.232059 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; 20 °C(lit.)
• Boiling Point: 182 °C; 182 °C(lit.)
• Flash Point: 160 °C; 320 °F
• Density: 1.302 g/mL at 25 °C; 1.409 g/mL at 25 °C
• Refractive Index: n20/D 1.474(lit.)
• Mass Shift: M+11; M+3

Safety Information

• German water hazard class: 1
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Isotopic Purity: 98 atom % D; 99 atom % 13C
• Suitability: S & P tested
• Mol. Weight: mol wt 102.93 by atom % calculation; mol wt 95.07 by atom % calculation
• Linear Formula: (DO13CD2)213CDOD; (HO13CH2)213CHOH

DETAILS

Sigma Aldrich - 660701

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.

Sigma Aldrich - 489476

Packaging
500 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.

Sigma Aldrich - 669024

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.