sodium 3-hydroxy(1-13C)butanoate

• ChemBase ID: 135684
• Molecular Formular: C4H7NaO3
• Molecular Mass: 127.07900484
• Monoisotopic Mass: 127.0326432
• SMILES: CC(C[13C](=O)[O-])O.[Na+]
• Canonical SMILES: [O-][13C](=O)CC(O)C.[Na+]
• InChI: InChI=1S/C4H8O3.Na/c1-3(5)2-4(6)7;/h3,5H,2H2,1H3,(H,6,7);/q;+1/p-1/i4+1
• InChIKey: NBPUSGBJDWCHKC-VZHAHHFWSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-hydroxy(1-^1^3C)butanoate
• IUPAC Traditional name: sodium 3-hydroxy(1-^1^3C)butanoate
• Synonyms: DL-3-Hydroxybutyric acid-1-13C sodium; Sodium DL-3-hydroxybutyrate-1-13C; DL-3-羟基丁酸-1-13C 钠; DL-3-羟基丁酸钠-1-13C

Database IDs

• MDL Number: MFCD11045427
• PubChem SID: 162229957
• PubChem CID: 71309371

CALCULATED PROPERTIES

• Acid pKa: 4.4062915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5127869
• LogD (pH = 7.4): -3.2701502
• Log P: -0.38700598
• Molar Refractivity: 34.3012 cm^3
• Polarizability: 9.2274685 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161-167 °C
• Mass Shift: M+1

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 127.08 by atom % calculation
• Linear Formula: CH3CH(OH)CH213CO2Na

DETAILS

Sigma Aldrich - 696323

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.