aluminium(3+) ion tris(4-oxopent-2-en-2-olate)

• ChemBase ID: 110024
• Molecular Formular: C15H24AlO6
• Molecular Mass: 327.328998
• Monoisotopic Mass: 327.13882712
• SMILES: [AlH3+3].CC(=O)/C=C(/C)\[O-].CC(=O)/C=C(/C)\[O-].CC(=O)/C=C(/C)\[O-]
• Canonical SMILES: [O-]/C(=C\C(=O)C)/C.[O-]/C(=C\C(=O)C)/C.[O-]/C(=C\C(=O)C)/C.[AlH3+3]
• InChI: InChI=1S/3C5H8O2.Al/c3*1-4(6)3-5(2)7;/h3*3,6H,1-2H3;/q;;;+3/p-3
• InChIKey: KILURZWTCGSYRE-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: aluminium(3+) ion tris(4-oxopent-2-en-2-olate); aluminium(3+) ion tris((2Z)-4-oxopent-2-en-2-olate)
• IUPAC Traditional name: aluminium(3+) tris(4-oxopent-2-en-2-olate); aluminium(3+) ion tris((2Z)-4-oxopent-2-en-2-olate)
• Synonyms: ALUMINUM ACETYLACETONATE; Aluminum acetylacetonate; Tris(acetylacetonato)aluminum(III); Aluminum 2,4-pentanedionate; 乙酰丙酮铝

Database IDs

• CAS Number: 13963-57-0
• EC Number: 237-741-6
• MDL Number: MFCD00000013
• Beilstein Number: 4157942
• PubChem SID: 162095927
• PubChem CID: 21584780

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: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 192-194°C
• Boiling Point: 314-316°C
• Density: 1.27

Safety Information

• RTECS: BD2230000
• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: UN3467
• Hazard Class: 6.1
• Packing Group: II; III
• Risk Statements: 25-36/37/38; R:15-17
• Safety Statements: 20-26-36/37-45; 26-36/37-45; S:7/8
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H300-H315-H319-H335; H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 99.995+% (metals basis)