sodium 4-oxopentanoate

• ChemBase ID: 111174
• Molecular Formular: C5H7NaO3
• Molecular Mass: 138.09705
• Monoisotopic Mass: 138.02928837
• SMILES: [Na+].CC(=O)CCC(=O)[O-]
• Canonical SMILES: [O-]C(=O)CCC(=O)C.[Na+]
• InChI: InChI=1S/C5H8O3.Na/c1-4(6)2-3-5(7)8;/h2-3H2,1H3,(H,7,8);/q;+1/p-1
• InChIKey: RDKYCKDVIYTSAJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-oxopentanoate
• IUPAC Traditional name: potassium 4-oxopentanoate
• Synonyms: SODIUM LEVULINATE

Database IDs

• CAS Number: 123-76-2
• PubChem SID: 162097025
• PubChem CID: 23662139

CALCULATED PROPERTIES

• Acid pKa: 4.321649
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2731656
• LogD (pH = 7.4): -3.0159836
• Log P: -0.06885745
• Molar Refractivity: 37.9252 cm^3
• Polarizability: 10.506555 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152°C

DETAILS

MP Biomedicals - 05218051

MP Biomedicals Rare Chemical collection