718270

Acetic acid-d₄

99.5 atom % D

• Synonym(s): Acetic-d₃ acid-d, Tetradeuteroacetic acid
• Linear Formula: CD₃CO₂D
• CAS Number: 1186-52-3
• Molecular Weight: 64.08
• Beilstein/REAXYS Number: 1748971
• EC Number: 214-693-4
• MDL number: MFCD00051051
• UNSPSC Code: 12142201
• PubChem Substance ID: 329763564

Properties

• vapor density: 2.07 (vs air)
• vapor pressure: 11.4 mmHg ( 20 °C)
• isotopic purity: 99.5 atom % D
• assay: ≥99.00%
• autoignition temp.: 800 °F
• expl. lim.: 16 %
• impurities: ≤0.0500% water; water
• refractive index: n20/D 1.368 (lit.)
• bp: 115.5 °C (lit.)
• mp: 15-16 °C (lit.)
• density: 1.119 g/mL at 25 °C (lit.); 1.119 g/mL at 25 °C
• mass shift: M+4
• SMILES string: [2H]OC(=O)C([2H])([2H])[2H]
• InChI: 1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/i1D3/hD
• InChI key: QTBSBXVTEAMEQO-GUEYOVJQSA-N

Description

General description

Acetic acid-d₄ (deuterated acetic acid, tetradeuteroacetic acid) is a deuterated NMR solvent useful in NMR-based research and analyses.[1] Its dissociation constant in deuterium oxide has been obtained over a range of temperature by emf method.[2] Its reaction with brexadiene has been investigated.[3]

Application

Acetic acid-d₄ may be used in the synthesis of deuterated (7E, 9Z) CLA (conjugated linoleic acid).[4]

Safety Information

• pictograms: GHS02,GHS05
• signalword: Danger
• hcodes: H226,H314
• pcodes: P210 - P233 - P240 - P280 - P303 + P361 + P353 - P305 + P351 + P338
• Hazard Classifications: Eye Dam. 1 - Flam. Liq. 3 - Skin Corr. 1A
• Storage Class: 3 - Flammable liquids
• wgk_germany: WGK 1
• flash_point_f: 104.0 °F - closed cup
• flash_point_c: 40 °C - closed cup