sodium (3-13C)propanoate

• ChemBase ID: 137891
• Molecular Formular: C3H5NaO2
• Molecular Mass: 97.05302484
• Monoisotopic Mass: 97.02207852
• SMILES: [13CH3]CC(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)C[13CH3].[Na+]
• InChI: InChI=1S/C3H6O2.Na/c1-2-3(4)5;/h2H2,1H3,(H,4,5);/q;+1/p-1/i1+1
• InChIKey: JXKPEJDQGNYQSM-YTBWXGASSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 158814-18-7
• MDL Number: MFCD00084076
• PubChem SID: 162232152; 24872588
• PubChem CID: 23696286

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+1

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 97.05 by atom % calculation
• Linear Formula: 13CH3CH2CO2Na

DETAILS

Sigma Aldrich - 490679

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.