(1-13C,2H3)acetic acid

• ChemBase ID: 159046
• Molecular Formular: C2H4O2
• Molecular Mass: 61.04461484
• Monoisotopic Mass: 61.02448421
• SMILES: [13C](=O)(O)C
• Canonical SMILES: C[13C](=O)O
• InChI: InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/i2+1
• InChIKey: QTBSBXVTEAMEQO-VQEHIDDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-^1^3C,^2H₃)acetic acid
• IUPAC Traditional name: (^1^3C,^2H₃)acetic acid
• Synonyms: Aci-Jel-1-13C,d3; E 260-1-13C,d3; Ethanoic Acid-1-13C,d3; Ethanoic Acid-1-13C,d3 Monomer; Ethylic Acid-1-13C,d3; Glacial Acetic-1-13C,d3 Acid; Methanecarboxylic Acid-1-13C,d3; NSC 111201-1-13C,d3; NSC 112209-1-13C,d3; NSC 115870-1-13C,d3; NSC 127175-1-13C,d3; NSC 132953-1-13C,d3; NSC 406306-1-13C,d3; Vinegar Acid-1-13C,d3; Acetic Acid-1-13C-2,2,2-d3

Database IDs

• CAS Number: 63459-47-2
• PubChem SID: 162253181
• PubChem CID: 12220510

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 - A167643

Acetic Acid-1-13C-2,2,2-d3 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)