(2H3)ethan(2H)oic acid

• ChemBase ID: 136735
• Molecular Formular: C2H4O2
• Molecular Mass: 60.05196
• Monoisotopic Mass: 60.02112937
• SMILES: CC(=O)O
• Canonical SMILES: CC(=O)O
• InChI: InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
• InChIKey: QTBSBXVTEAMEQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)ethan(^2H)oic acid
• IUPAC Traditional name: (^2H₃)ethan(^2H)oic acid
• Synonyms: Acetic-d3 acid-d; Tetradeuteroacetic acid; Acetic acid-d4; Acetic acid-d; 乙酸-D3; 氘代乙酸; 乙酸-D4

Database IDs

• CAS Number: 1186-52-3
• EC Number: 214-693-4
• MDL Number: MFCD00051051
• Beilstein Number: 1748971
• PubChem SID: 24856345; 24866081; 24848852; 24877750; 24853967; 24882109; 162231005; 24854207
• PubChem CID: 2723903

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

• Apperance: Liquid
• Melting Point: 15-16 °C(lit.); 17°C
• Boiling Point: 115.5 °C(lit.); 118°C
• Flash Point: 104 °F; 40 °C
• Auto Ignition Point: 800 °F
• Density: 1.119 g/mL at 25 °C; 1.119 g/mL at 25 °C(lit.); 1.12
• Refractive Index: n20/D 1.368(lit.)
• Vapor Pressure: 11.4 mmHg ( 20 °C)
• Vapor Density: 2.07 (vs air)
• Mass Shift: M+4

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 2789; UN2789
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 10-35
• Safety Statements: 23-26-45
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• Explode Limits: 16 %
• GHS Hazard statements: H226-H314; H314-H318-H226
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2789 8/PG 2

Product Information

• Isotopic Purity: 99.5 atom % D; 99.9 atom % D; 99.96 atom % D
• Packaging: pk of 10 × 0.5 mL; pk of 10 × 0.75 mL; pk of 10 × 1 mL
• Contains: 0.03 % (v/v) TMS
• Mol. Weight: mol wt 64.08
• Linear Formula: CD3CO2D

DETAILS

Sigma Aldrich - A7140

Linkage
Same material as 26,974-3, but packaged by weight in screw cap bottles.

Sigma Aldrich - 151785

Packaging
10×0.5, 10×1 mL in ampule
5, 10, 25, 50 g in glass bottle

Sigma Aldrich - 237000

Packaging
1 pkg in ampule

Sigma Aldrich - 416886

Packaging
25, 50 g in glass bottle

Sigma Aldrich - 233315

Packaging
10×0.5 mL in ampule
5, 25 g in glass bottle

Sigma Aldrich - 530484

Packaging
1 pkg in ampule

Sigma Aldrich - 269743

Packaging
1 pkg in ampule

Sigma Aldrich - 718270

Packaging
10×0.5 mL in ampule