sodium (2-13C)acetate

• ChemBase ID: 134774
• Molecular Formular: C2H3NaO2
• Molecular Mass: 83.02644484
• Monoisotopic Mass: 83.00642846
• SMILES: [13CH3]C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)[13CH3].[Na+]
• InChI: InChI=1S/C2H4O2.Na/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1/i1+1
• InChIKey: VMHLLURERBWHNL-YTBWXGASSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 85355-10-8; 13291-89-9
• MDL Number: MFCD00037668; MFCD00064539
• Beilstein Number: 4211334
• PubChem SID: 24856877; 24858012; 162229050; 24886018
• PubChem CID: 23681130

CALCULATED PROPERTIES

• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• 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

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: 50-60 atom % D; 99 atom % 13C; 99 atom % D
• Suitability: S & P tested
• Mol. Weight: mol wt 83.02 by atom % calculation; mol wt 84.53 by atom % calculation; mol wt 86.01 by atom % calculation
• Linear Formula: 13CD3CO2Na; 13CH3CO2Na; 13CH3COONa

DETAILS

Sigma Aldrich - 299081

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 - 660310

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 - 593125

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 - 279315

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.