sodium ethan(18O2)oate

• ChemBase ID: 145246
• Molecular Formular: C2H3NaO2
• Molecular Mass: 86.033312
• Monoisotopic Mass: 86.01156638
• SMILES: CC(=[18O])[18O-].[Na+]
• Canonical SMILES: [18O-]C(=[18O])C.[Na+]
• InChI: InChI=1S/C2H4O2.Na/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1/i3+2,4+2
• InChIKey: VMHLLURERBWHNL-MZCPDTSISA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium ethan(^1^8O₂)oate
• IUPAC Traditional name: sodium ethan(^1^8O₂)oate
• Synonyms: Acetic acid-18O2 sodium salt; Sodium acetate-18O2; 乙酸-18O2 钠盐; 乙酸钠-18O2

Database IDs

• CAS Number: 66012-98-4
• MDL Number: MFCD00145293
• PubChem SID: 24872307; 162239454
• PubChem CID: 71311149

CALCULATED PROPERTIES

• Acid pKa: 4.54344
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.2242727
• LogD (pH = 7.4): -2.9968748
• Log P: -0.22334571
• Molar Refractivity: 23.4808 cm^3
• Polarizability: 4.912116 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C (dec.)(lit.)
• Mass Shift: M+4

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 95 atom % 18O
• Mol. Weight: mol wt 85.84 by atom % calculation
• Linear Formula: CH3C18O2Na

DETAILS

Sigma Aldrich - 487805

Packaging
1 g 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.