sodium 3-hydroxy(2,4-13C2)butanoate

• ChemBase ID: 139157
• Molecular Formular: C4H7NaO3
• Molecular Mass: 128.07165968
• Monoisotopic Mass: 128.03599804
• SMILES: [13CH3]C([13CH2]C(=O)[O-])O.[Na+]
• Canonical SMILES: [O-]C(=O)[13CH2]C(O)[13CH3].[Na+]
• InChI: InChI=1S/C4H8O3.Na/c1-3(5)2-4(6)7;/h3,5H,2H2,1H3,(H,6,7);/q;+1/p-1/i1+1,2+1
• InChIKey: NBPUSGBJDWCHKC-AWQJXPNKSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-hydroxy(2,4-^1^3C₂)butanoate
• IUPAC Traditional name: sodium 3-hydroxy(2,4-^1^3C₂)butanoate
• Synonyms: DL-3-Hydroxybutyric acid-2,4-13C2 sodium salt; Sodium DL-3-hydroxybutyrate-2,4-13C2

Database IDs

• CAS Number: 287389-35-9
• MDL Number: MFCD00084063
• PubChem SID: 162233405; 24872734
• PubChem CID: 71310218

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(lit.)
• Mass Shift: M+2

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 128.06 by atom % calculation
• Linear Formula: 13CH3CH(OH)13CH2CO2Na

DETAILS

Sigma Aldrich - 492299

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.