(2-13C,2H3)acetic acid

• ChemBase ID: 150218
• Molecular Formular: C2H4O2
• Molecular Mass: 61.04461484
• Monoisotopic Mass: 61.02448421
• SMILES: [13CH3]C(=O)O
• Canonical SMILES: [13CH3]C(=O)O
• InChI: InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/i1+1
• InChIKey: QTBSBXVTEAMEQO-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 79562-15-5
• MDL Number: MFCD00055806
• PubChem SID: 24858011; 162244379
• PubChem CID: 12220511

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

PROPERTIES

Physical Property

• Melting Point: 16.2 °C(lit.)
• Boiling Point: 117-118 °C(lit.)
• Flash Point: 104 °F; 40 °C
• Auto Ignition Point: 800 °F
• Density: 1.118 g/mL at 25 °C
• Refractive Index: n20/D 1.37(lit.)
• Vapor Pressure: 11.4 mmHg ( 20 °C)
• Vapor Density: 2.07 (vs air)
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2789
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 10-35
• Safety Statements: 23-26-45
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• Explode Limits: 16 %
• GHS Hazard statements: H226-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 2789 8/PG 2

Product Information

• Isotopic Purity: 99 atom % 13C; 99 atom % D
• Mol. Weight: mol wt 64.02 by atom % calculation
• Linear Formula: 13CD3CO2H

DETAILS

Sigma Aldrich - 299073

Packaging
1 g in ampule
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.

Toronto Research Chemicals - A167644

Acetic Acid-2-13C-2,2,2-d3 is used in a biosynthetic study such as the biosynthesis of Asperlactone.

REFERENCES

• Garson, M.J., et al.: J. Chem. Soc., Chem. Communic., 14, 708 (1981)