sodium (1,2,3-13C3)propanoate

• ChemBase ID: 136125
• Molecular Formular: C3H5NaO2
• Molecular Mass: 99.03833451
• Monoisotopic Mass: 99.0287882
• SMILES: [13CH3][13CH2][13C](=O)[O-].[Na+]
• Canonical SMILES: [O-][13C](=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+1,3+1
• InChIKey: JXKPEJDQGNYQSM-HCULJTSZSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (1,2,3-^1^3C₃)propanoate
• IUPAC Traditional name: sodium (1,2,3-^1^3C₃)propanoate
• Synonyms: Propionic acid-13C3 sodium salt; Sodium propionate-13C3; 丙酸-13C3 钠盐

Database IDs

• CAS Number: 152571-51-2
• MDL Number: MFCD00084078
• PubChem SID: 162230396; 24872584
• PubChem CID: 16213474

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+3

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 21-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 99 atom % 13C
• Suitability: S & P tested
• Mol. Weight: mol wt 99.01 by atom % calculation
• Linear Formula: 13CH313CH213CO2Na

DETAILS

Sigma Aldrich - 660949

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.

Sigma Aldrich - 490636

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.