sodium 2-oxopentanoate

• ChemBase ID: 137389
• Molecular Formular: C5H7NaO3
• Molecular Mass: 138.09705
• Monoisotopic Mass: 138.02928837
• SMILES: CCCC(=O)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)C(=O)CCC.[Na+]
• InChI: InChI=1S/C5H8O3.Na/c1-2-3-4(6)5(7)8;/h2-3H2,1H3,(H,7,8);/q;+1/p-1
• InChIKey: PPAYYZDRYXSSMC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-oxopentanoate
• IUPAC Traditional name: sodium 2-oxovalerate
• Synonyms: 2-Ketovaleric acid sodium salt; 2-Oxovaleric acid sodium salt; 2-Oxopentanoic acid sodium salt; 2-氧代戊酸 钠盐; 2-酮戊酸 钠盐; 2-戊酮酸 钠盐

Database IDs

• CAS Number: 13022-83-8
• MDL Number: MFCD00004166
• PubChem SID: 162231652
• PubChem CID: 23663652

CALCULATED PROPERTIES

• Acid pKa: 3.380774
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.89499205
• LogD (pH = 7.4): -2.1967227
• Log P: 1.2109785
• Molar Refractivity: 38.0547 cm^3
• Polarizability: 10.506555 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C5H9NaO3