(1,2-13C2,2H3)acetic acid

• ChemBase ID: 159045
• Molecular Formular: C2H4O2
• Molecular Mass: 62.03726968
• Monoisotopic Mass: 62.02783904
• SMILES: [13C](=O)(O)[13CH3]
• Canonical SMILES: [13CH3][13C](=O)O
• InChI: InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/i1+1,2+1
• InChIKey: QTBSBXVTEAMEQO-ZDOIIHCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2-^1^3C₂,^2H₃)acetic acid
• IUPAC Traditional name: (^1^3C₂,^2H₃)acetic acid
• Synonyms: Aci-Jel-13C2, D3; E 260-13C2, D3; Ethanoic Acid-13C2, D3; Ethanoic Acid Monomer-13C2, D3; Ethylic Acid-13C2, D3; Glacial Acetic Acid-13C2, D3; Methanecarboxylic Acid-13C2, D3; NSC 111201-13C2, D3; NSC 112209-13C2, D3; NSC 115870-13C2, D3; NSC 127175-13C2, D3; NSC 132953-13C2, D3; NSC 406306-13C2, D3; Vinegar Acid-13C2, D3; Acetic Acid-13C2, D3

Database IDs

• PubChem SID: 162253180
• PubChem CID: 12247676

CALCULATED PROPERTIES

• Acid pKa: 4.54344
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2242727
• LogD (pH = 7.4): -2.9968748
• Log P: -0.22334571
• Molar Refractivity: 12.6437 cm^3
• Polarizability: 5.030792 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A167642

Labelled Acid acetic is used in the technique for determining the concentration and 13C enrichment of acetate in biological fluids.

REFERENCES

• David, F., et al.: Anal. Biochem., 218, 143 (1994)