sodium (1-13C)acetate

• ChemBase ID: 135498
• Molecular Formular: C2H3NaO2
• Molecular Mass: 83.02644484
• Monoisotopic Mass: 83.00642846
• SMILES: C[13C](=O)[O-].[Na+]
• Canonical SMILES: [O-][13C](=O)C.[Na+]
• InChI: InChI=1S/C2H4O2.Na/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1/i2+1
• InChIKey: VMHLLURERBWHNL-CGOMOMTCSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (1-^1^3C)acetate
• IUPAC Traditional name: sodium (1-^1^3C)acetate
• Synonyms: Acetic acid-1-13C sodium salt; Sodium acetate-1-13C; Sodium acetate-1-(13C); Acetic acid-1-13C-2,2,2-d3 sodium salt; Sodium acetate-1-13C,d3; 乙酸-1-13C 钠盐; 乙酸钠-1-13C; 乙酸钠-1-(13C); 乙酸-1-13C-2,2,2-d3 钠盐; 乙酸钠-1-13C,d3

Database IDs

• CAS Number: 102212-93-1; 23424-28-4
• MDL Number: MFCD00037666; MFCD00064538
• Beilstein Number: 4335203
• PubChem SID: 162229772; 24857953; 24856875
• PubChem CID: 23681129

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+1; M+4

Safety Information

• German water hazard class: 1; 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: purum
• Isotopic Purity: 99 atom % 13C; 99 atom % D
• Suitability: S & P tested
• Mol. Weight: mol wt 83.02 by atom % calculation; mol wt 86.01 by atom % calculation
• Linear Formula: CD313CO2Na; CH3 13CO2Na; CH313COONa

DETAILS

Sigma Aldrich - 668656

Packaging
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.

Sigma Aldrich - 279293

Packaging
1 g in glass bottle
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.

Sigma Aldrich - 298042

Packaging
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.