sodium (2Z)-4-oxopent-2-en-2-olate hydrate

• ChemBase ID: 295907
• Molecular Formular: C5H9NaO3
• Molecular Mass: 140.11293
• Monoisotopic Mass: 140.04493843
• SMILES: O.C/C(=C/C(=O)C)/[O-].[Na+]
• Canonical SMILES: [O-]/C(=C\C(=O)C)/C.O.[Na+]
• InChI: InChI=1S/C5H8O2.Na.H2O/c1-4(6)3-5(2)7;;/h3,6H,1-2H3;;1H2/q;+1;/p-1/b4-3-
• InChIKey: UKDRZWCRRJOZNR-GSBNXNDCSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2Z)-4-oxopent-2-en-2-olate hydrate
• IUPAC Traditional name: sodium (2Z)-4-oxopent-2-en-2-olate hydrate
• Synonyms: Sodium acetylacetonate hydrate; Sodium 2,4-pentanedionate hydrate; 水合乙酰丙酮钠

Database IDs

• CAS Number: 86891-03-4
• EC Number: 239-448-9
• MDL Number: MFCD00078034
• PubChem SID: 180681438
• PubChem CID: 16218418

CALCULATED PROPERTIES

• Acid pKa: 9.890059
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.34448203
• LogD (pH = 7.4): 0.34309724
• Log P: 0.3444997
• Molar Refractivity: 39.1896 cm^3
• Polarizability: 10.113493 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228-230°C

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95%