copper(2+) ion bis((2Z)-4-oxopent-2-en-2-olate) hydrate

• ChemBase ID: 302897
• Molecular Formular: C10H16CuO5
• Molecular Mass: 279.77704
• Monoisotopic Mass: 279.02937111
• SMILES: C/C(=C/C(=O)C)/[O-].C/C(=C/C(=O)C)/[O-].O.[Cu+2]
• Canonical SMILES: [O-]/C(=C\C(=O)C)/C.[O-]/C(=C\C(=O)C)/C.O.[Cu+2]
• InChI: InChI=1S/2C5H8O2.Cu.H2O/c2*1-4(6)3-5(2)7;;/h2*3,6H,1-2H3;;1H2/q;;+2;/p-2/b2*4-3-
• InChIKey: RSSVCSPCSADUMP-SUKNRPLKSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: copper(2+) ion bis((2Z)-4-oxopent-2-en-2-olate) hydrate
• IUPAC Traditional name: copper(2+) ion bis((2Z)-4-oxopent-2-en-2-olate) hydrate
• Synonyms: Bis(acetylacetonato)copper(II); Bis(2,4-pentanedionato)copper(II); Copper(II) 2,4-pentanedionate hydrate; 乙酰丙酮铜(II)水合物

Database IDs

• CAS Number: 13395-16-9
• EC Number: 236-477-9
• MDL Number: MFCD00000016

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: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 230°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A