sodium 4-methyl(1-13C)pentanoate

• ChemBase ID: 138321
• Molecular Formular: C6H11NaO2
• Molecular Mass: 139.13276484
• Monoisotopic Mass: 139.06902871
• SMILES: CC(C)CC[13C](=O)[O-].[Na+]
• Canonical SMILES: CC(CC[13C](=O)[O-])C.[Na+]
• InChI: InChI=1S/C6H12O2.Na/c1-5(2)3-4-6(7)8;/h5H,3-4H2,1-2H3,(H,7,8);/q;+1/p-1/i6+1
• InChIKey: ZTRIBXMDBFDMQW-NWZHYJCUSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-methyl(1-^1^3C)pentanoate
• IUPAC Traditional name: sodium 4-methyl(1-^1^3C)pentanoate
• Synonyms: 4-Methylpentanoic acid-1-13C sodium salt; Sodium isocaproate-1-13C; Sodium 4-methylvalerate-1-13C; 4-甲基戊酸-1-13C 钠盐; 异己酸钠-1-13C; 4-甲基戊酸钠-1-13C

Database IDs

• CAS Number: 287111-41-5
• MDL Number: MFCD00084071
• PubChem SID: 24872667; 162232577
• PubChem CID: 23672491

CALCULATED PROPERTIES

• Acid pKa: 5.0900817
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1010185
• LogD (pH = 7.4): -0.6332578
• Log P: 1.6533465
• Molar Refractivity: 41.8583 cm^3
• Polarizability: 12.19328 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• 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

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 139.13 by atom % calculation
• Linear Formula: (CH3)2CHCH2CH213CO2Na

DETAILS

Sigma Aldrich - 491594

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.