(1,2-13C2)ethane-1,2-diol

• ChemBase ID: 149212
• Molecular Formular: C2H6O2
• Molecular Mass: 64.05314968
• Monoisotopic Mass: 64.04348911
• SMILES: [13CH2]([13CH2]O)O
• Canonical SMILES: O[13CH2][13CH2]O
• InChI: InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2/i1+1,2+1
• InChIKey: LYCAIKOWRPUZTN-ZDOIIHCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2-^1^3C₂)ethane-1,2-diol
• IUPAC Traditional name: (1,2-^1^3C₂)ethane-1,2-diol
• Synonyms: Ethylene glycol-13C2; 乙二醇-13C2

Database IDs

• CAS Number: 104700-12-1
• MDL Number: MFCD00144287
• PubChem SID: 24872476; 162243380
• PubChem CID: 16213434

CALCULATED PROPERTIES

• Acid pKa: 14.830189
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2086791
• LogD (pH = 7.4): -1.2086791
• Log P: -1.2086791
• Molar Refractivity: 14.5536 cm^3
• Polarizability: 5.7186804 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -13 °C(lit.)
• Boiling Point: 196-198 °C(lit.)
• Flash Point: 111 °C; 231.8 °F
• Density: 1.148 g/mL at 25 °C
• Refractive Index: n20/D 1.431(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 64.03 by atom % calculation
• Linear Formula: HO13CH213CH2OH

DETAILS

Sigma Aldrich - 489360

Packaging
1 g in ampule
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.