sodium (2,3-13C2)propanoate

• ChemBase ID: 136905
• Molecular Formular: C3H5NaO2
• Molecular Mass: 98.04567968
• Monoisotopic Mass: 98.02543336
• SMILES: [13CH3][13CH2]C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)[13CH2][13CH3].[Na+]
• InChI: InChI=1S/C3H6O2.Na/c1-2-3(4)5;/h2H2,1H3,(H,4,5);/q;+1/p-1/i1+1,2+1
• InChIKey: JXKPEJDQGNYQSM-AWQJXPNKSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2,3-^1^3C₂)propanoate
• IUPAC Traditional name: sodium (2,3-^1^3C₂)propanoate
• Synonyms: Propionic acid-2.3-13C2 sodium salt; Sodium propionate-2,3-13C2; 丙酸-2.3-13C2 钠盐; 丙酸钠-2,3-13C2

Database IDs

• CAS Number: 201996-20-5
• MDL Number: MFCD00084077
• PubChem SID: 24872822; 162231172
• PubChem CID: 16213608

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: 13CH313CH2CO2Na

DETAILS

Sigma Aldrich - 493333

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.