2-oxo(1,2-13C2)acetic acid hydrate

• ChemBase ID: 169772
• Molecular Formular: C2H4O4
• Molecular Mass: 94.03606968
• Monoisotopic Mass: 94.01766828
• SMILES: [13CH](=O)[13C](=O)O.O
• Canonical SMILES: O=[13CH][13C](=O)O.O
• InChI: InChI=1S/C2H2O3.H2O/c3-1-2(4)5;/h1H,(H,4,5);1H2/i1+1,2+1
• InChIKey: MOOYVEVEDVVKGD-AWQJXPNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo(1,2-^1^3C₂)acetic acid hydrate
• IUPAC Traditional name: oxo(^1^3C₂)acetic acid hydrate
• Synonyms: 2-Oxoacetic Acid-13C2 Monohydrate; Glyoxalic Acid-13C2 Monohydrate; Formylformic Acid-13C2 Monohydrate; NSC 27785-13C2; Oxalaldehydic Acid-13C2 Monohydrate; Oxoacetic Acid-13C2 Monohydrate; Oxoethanoic Acid-13C2 Monohydrate; α-Ketoacetic Acid-13C2 Monohydrate; Glyoxylic Acid-13C2 Monohydrate

Database IDs

• PubChem SID: 162263904
• PubChem CID: 71317157

CALCULATED PROPERTIES

• Acid pKa: 2.6053126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9385595
• LogD (pH = 7.4): -3.6401994
• Log P: -0.13367504
• Molar Refractivity: 13.5 cm^3
• Polarizability: 5.255616 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Clear Colorless Oil

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - G755002

Labelled Glyoxylic Acid (G755000). Occurs in unripe fruit and in young green leaves; has also been found in very young sugar beets.

REFERENCES

• Lelieveld, J., et al.: Nature, 452, 737 (2008)
• da Silva, G., et al.: Environ. Sci. Technol., 44, 250 (2008)