sodium (1,2-13C2)acetate

• ChemBase ID: 135401
• Molecular Formular: C2H3NaO2
• Molecular Mass: 84.01909968
• Monoisotopic Mass: 84.00978329
• SMILES: [13CH3][13C](=O)[O-].[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)acetate
• IUPAC Traditional name: sodium (1,2-^1^3C₂)acetate
• Synonyms: Acetic acid-13C2 sodium salt; Sodium acetate-13C2; Acetic-13C2,2,2,2-d3 acid sodium salt; Sodium acetate-13C2,d3; 乙酸-13C2 钠盐; 乙酸钠-13C2; 乙酸-13C2,2,2,2-d3 钠盐; 乙酸钠-13C2,d3

Database IDs

• CAS Number: 123333-80-2; 56374-56-2
• MDL Number: MFCD00037667; MFCD00064540
• Beilstein Number: 4586604
• PubChem SID: 24857011; 24886017; 24858014; 162229675
• PubChem CID: 23681132

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.)
• Flash Point: >250 °C; >482 °F
• Mass Shift: M+2; M+5

Safety Information

• German water hazard class: 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 84.00 by atom % calculation; mol wt 86.99 by atom % calculation
• Linear Formula: 13CD313CO2Na; 13CH313CO2Na; 13CH313COONa

DETAILS

Sigma Aldrich - 299111

Packaging
500 mg 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 - 282014

Packaging
1 g in glass bottle
250 mg 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 - 663859

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.