sodium (1-13C)butanoate

• ChemBase ID: 137268
• Molecular Formular: C4H7NaO2
• Molecular Mass: 111.07960484
• Monoisotopic Mass: 111.03772858
• SMILES: CCC[13C](=O)[O-].[Na+]
• Canonical SMILES: [O-][13C](=O)CCC.[Na+]
• InChI: InChI=1S/C4H8O2.Na/c1-2-3-4(5)6;/h2-3H2,1H3,(H,5,6);/q;+1/p-1/i4+1
• InChIKey: MFBOGIVSZKQAPD-VZHAHHFWSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 62601-04-1
• MDL Number: MFCD00002815
• PubChem SID: 162231532; 24857604
• PubChem CID: 23719282

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+1

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-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 111.08 by atom % calculation
• Linear Formula: CH3(CH2)213CO2Na

DETAILS

Sigma Aldrich - 292656

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.