sodium (1,2-13C2)propanoate

• ChemBase ID: 145566
• Molecular Formular: C3H5NaO2
• Molecular Mass: 98.04567968
• Monoisotopic Mass: 98.02543336
• SMILES: C[13CH2][13C](=O)[O-].[Na+]
• Canonical SMILES: [O-][13C](=O)[13CH2]C.[Na+]
• InChI: InChI=1S/C3H6O2.Na/c1-2-3(4)5;/h2H2,1H3,(H,4,5);/q;+1/p-1/i2+1,3+1
• InChIKey: JXKPEJDQGNYQSM-MEFQWSPQSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (1,2-^1^3C₂)propanoate
• IUPAC Traditional name: sodium (1,2-^1^3C₂)propanoate
• Synonyms: Propionic acid-1,2-13C2 sodium salt; Sodium propionate-1,2-13C2; 丙酸-1,2-13C2 钠盐; 丙酸钠-1,2-13C2

Database IDs

• CAS Number: 83587-75-1
• MDL Number: MFCD01075493
• PubChem SID: 162239771; 24872821
• PubChem CID: 23696293

CALCULATED PROPERTIES

• Acid pKa: 4.754671
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.3392157
• LogD (pH = 7.4): -2.115821
• Log P: 0.47719014
• Molar Refractivity: 28.1077 cm^3
• Polarizability: 6.7159452 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 285-286 °C(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 21
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H312
• GHS Precautionary statements: P280

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 98.03 by atom % calculation
• Linear Formula: CH313CH213CO2Na

DETAILS

Sigma Aldrich - 493325

Packaging
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.