2-oxo(1,2-13C2)propanoic acid

• ChemBase ID: 136257
• Molecular Formular: C3H4O3
• Molecular Mass: 90.04736968
• Monoisotopic Mass: 90.02275366
• SMILES: C[13C](=O)[13C](=O)O
• Canonical SMILES: O[13C](=O)[13C](=O)C
• InChI: InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/i2+1,3+1
• InChIKey: LCTONWCANYUPML-SUEIGJEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo(1,2-^1^3C₂)propanoic acid
• IUPAC Traditional name: 2-oxo(1,2-^1^3C₂)propanoic acid
• Synonyms: Pyruvic-1,2-13C2 acid (free acid); 丙酮酸-1,2-13C2（游离酸）

Database IDs

• MDL Number: MFCD15144887
• PubChem SID: 162230528
• PubChem CID: 45052090

CALCULATED PROPERTIES

• Acid pKa: 2.9301233
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4600048
• LogD (pH = 7.4): -3.4164543
• Log P: 0.06587395
• Molar Refractivity: 17.9897 cm^3
• Polarizability: 7.0247083 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 165 °C(lit.)
• Flash Point: 179.6 °F; 82 °C
• Density: 1.295 g/mL at 25 °C
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 3265 8/PG 2

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 90.03 by atom % calculation
• Linear Formula: CH313CO13CO2H

DETAILS

Sigma Aldrich - 721298

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.