sodium (2,4-13C2)butanoate

• ChemBase ID: 137422
• Molecular Formular: C4H7NaO2
• Molecular Mass: 112.07225968
• Monoisotopic Mass: 112.04108342
• SMILES: [13CH3]C[13CH2]C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)[13CH2]C[13CH3].[Na+]
• InChI: InChI=1S/C4H8O2.Na/c1-2-3-4(5)6;/h2-3H2,1H3,(H,5,6);/q;+1/p-1/i1+1,3+1
• InChIKey: MFBOGIVSZKQAPD-CFARNWPNSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2,4-^1^3C₂)butanoate
• IUPAC Traditional name: sodium (2,4-^1^3C₂)butanoate
• Synonyms: Butyric-2,4-13C2 acid sodium salt; Sodium butyrate-2,4-13C2; 丁酸-2,4-13C2 钠盐; 丁酸钠-2,4-13C2

Database IDs

• CAS Number: 286367-68-8
• MDL Number: MFCD01073862
• PubChem SID: 162231685; 24872710
• PubChem CID: 23696288

CALCULATED PROPERTIES

• Acid pKa: 4.9079223
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.23125745
• LogD (pH = 7.4): -1.5335919
• Log P: 0.9217588
• Molar Refractivity: 32.7087 cm^3
• Polarizability: 8.534485 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250-253 °C(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 112.06 by atom % calculation
• Linear Formula: 13CH3CH213CH2CO2Na

DETAILS

Sigma Aldrich - 492000

Packaging
100 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.