sodium (1,2-13C2,2H3)acetate

• ChemBase ID: 177804
• Molecular Formular: C2H3NaO2
• Molecular Mass: 84.01909968
• Monoisotopic Mass: 84.00978329
• SMILES: [13C](=O)([O-])[13CH3].[Na+]
• Canonical SMILES: [O-][13C](=O)[13CH3].[Na+]
• InChI: InChI=1S/C2H4O2.Na/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1/i1+1,2+1
• InChIKey: VMHLLURERBWHNL-AWQJXPNKSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (1,2-^1^3C₂,^2H₃)acetate
• IUPAC Traditional name: sodium (1,2-^1^3C₂,^2H₃)acetate
• Synonyms: Acetic Acid-13C2,D3 Sodium Salt; Sodium Acetate-13C2,D3; Anhydrous Aodium Acetate-13C2,D3; Cryotech NAAC-13C2,D3; Protecta Super-13C2,D3; Safeway SD-13C2,D3; Sanmi-Ace 42-13C2,D3; Sodium Acetate-13C2,D3

Database IDs

• PubChem SID: 164233714
• PubChem CID: 16211895

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

• Solubility: Water
• Apperance: White Solid