sodium 3-methyl(1-13C)butanoate

• ChemBase ID: 137190
• Molecular Formular: C5H9NaO2
• Molecular Mass: 125.10618484
• Monoisotopic Mass: 125.05337865
• SMILES: CC(C)C[13C](=O)[O-].[Na+]
• Canonical SMILES: CC(C[13C](=O)[O-])C.[Na+]
• InChI: InChI=1S/C5H10O2.Na/c1-4(2)3-5(6)7;/h4H,3H2,1-2H3,(H,6,7);/q;+1/p-1/i5+1
• InChIKey: JJZAWYXASMCCLB-LJJZSEGWSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-methyl(1-^1^3C)butanoate
• IUPAC Traditional name: sodium 3-methyl(1-^1^3C)butanoate
• Synonyms: 3-Methylbutyric acid-1-13C sodium salt; Sodium isovalerate-1-13C; 3-甲基丁酸-1-13C 钠盐; 异戊酸钠-1-13C

Database IDs

• CAS Number: 287389-33-7
• MDL Number: MFCD00084070
• PubChem SID: 24872291; 162231455
• PubChem CID: 23691073

CALCULATED PROPERTIES

• Acid pKa: 5.010233
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5975954
• LogD (pH = 7.4): -1.152361
• Log P: 1.2087779
• Molar Refractivity: 37.2573 cm^3
• Polarizability: 10.361316 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224-226 °C(lit.)
• Mass Shift: M+1

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

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 125.10 by atom % calculation
• Linear Formula: (CH3)2CHCH213CO2Na

DETAILS

Sigma Aldrich - 487643

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.