2-oxo(1-13C)propanoic acid

• ChemBase ID: 135522
• Molecular Formular: C3H4O3
• Molecular Mass: 89.05471484
• Monoisotopic Mass: 89.01939883
• SMILES: CC(=O)[13C](=O)O
• Canonical SMILES: O[13C](=O)C(=O)C
• InChI: InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/i3+1
• InChIKey: LCTONWCANYUPML-LBPDFUHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo(1-^1^3C)propanoic acid
• IUPAC Traditional name: 2-oxo(1-^1^3C)propanoic acid
• Synonyms: α-Ketopropionic acid-1-13C; 2-Oxopropionic acid-1-13C; 13C Labeled pyruvic acid; Pyruvic acid-1-13C; Pyruvic-1-13C acid (free acid); 丙酮酸-1-13C; 丙酮酸-1-13C（游离酸）

Database IDs

• CAS Number: 99124-30-8
• MDL Number: MFCD10566986
• PubChem SID: 162229796
• PubChem CID: 10176093

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

• Melting Point: 11-12 °C
• Boiling Point: 165 °C
• Flash Point: 179.6 °F; 82 °C
• Density: 1.281 g/mL at 25 °C
• Mass Shift: M+1

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

• Purity: 95% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 89.05 (atom % calculation)
• Linear Formula: CH3CO13CO2H

DETAILS

Sigma Aldrich - 677175

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.