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

• ChemBase ID: 135569
• Molecular Formular: C3H8O3
• Molecular Mass: 93.08647484
• Monoisotopic Mass: 93.05069895
• SMILES: C([13CH](CO)O)O
• Canonical SMILES: OC[13CH](CO)O
• InChI: InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2/i3+1
• InChIKey: PEDCQBHIVMGVHV-LBPDFUHNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 82425-96-5
• MDL Number: MFCD00083973; MFCD15144817
• PubChem SID: 162229843; 24872487
• PubChem CID: 10176094

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(lit.); 182 °C/20 mmHg
• Flash Point: 160 °C; 320 °F
• Density: 1.275 g/mL at 25 °C; 1.370 g/mL at 25 °C
• Refractive Index: n20/D 1.474(lit.)
• Mass Shift: M+1; M+9

Safety Information

• German water hazard class: 1

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % 13C; 98 atom % D; 99 atom % 13C
• Suitability: S & P tested
• Mol. Weight: mol wt 100.97 by atom % calculation; mol wt 93.09 by atom % calculation
• Linear Formula: (DOCD2)213CDOD; (HOCH2)213CHOH

DETAILS

Sigma Aldrich - 489484

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 - 661465

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 - 711454

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.