sodium 3-hydroxy(1,3-13C2)butanoate

• ChemBase ID: 145341
• Molecular Formular: C4H7NaO3
• Molecular Mass: 128.07165968
• Monoisotopic Mass: 128.03599804
• SMILES: C[13CH](C[13C](=O)[O-])O.[Na+]
• Canonical SMILES: [O-][13C](=O)C[13CH](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/i3+1,4+1
• InChIKey: NBPUSGBJDWCHKC-ZPGUIXIESA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-hydroxy(1,3-^1^3C₂)butanoate
• IUPAC Traditional name: sodium 3-hydroxy(1,3-^1^3C₂)butanoate
• Synonyms: DL-3-Hydroxybutyric acid-1,3-13C2 sodium salt; Sodium DL-3-hydroxybutyrate-1,3-13C2; DL-3-羟基丁酸-1,3-13C2 钠盐; DL-3-羟基丁酸钠-1,3-13C2

Database IDs

• CAS Number: 287389-34-8
• MDL Number: MFCD00084062
• PubChem SID: 162239547; 24872435
• PubChem CID: 23696282

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: CH313CH(OH)CH213CO2Na

DETAILS

Sigma Aldrich - 488895

Packaging
500 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.