sodium (2H3)acetate

• ChemBase ID: 150680
• Molecular Formular: C2H3NaO2
• Molecular Mass: 82.03379
• Monoisotopic Mass: 82.00307362
• SMILES: CC(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)C.[Na+]
• InChI: InChI=1S/C2H4O2.Na/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1
• InChIKey: VMHLLURERBWHNL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (^2H₃)acetate
• IUPAC Traditional name: sodium (^2H₃)acetate
• Synonyms: Acetic-d3 acid sodium salt; Sodium acetate-d3; 乙酸-d3 钠盐; 乙酸钠-d3

Database IDs

• CAS Number: 39230-37-0
• EC Number: 254-366-3
• MDL Number: MFCD00064541
• PubChem SID: 24850549; 162244841
• PubChem CID: 16211391

CALCULATED PROPERTIES

• Acid pKa: 4.54344
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.2242727
• LogD (pH = 7.4): -2.9968748
• Log P: -0.22334571
• Molar Refractivity: 23.4808 cm^3
• Polarizability: 4.912116 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C (dec.)(lit.)
• Mass Shift: M+3

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 85.02 by atom % calculation
• Linear Formula: CD3CO2Na

DETAILS

Sigma Aldrich - 176079

Packaging
5, 25 g in glass bottle