(3Z)-4-{[bis({[(2Z)-4-oxopent-2-en-2-yl]oxy})alumanyl]oxy}pent-3-en-2-one

• ChemBase ID: 130954
• Molecular Formular: C15H21AlO6
• Molecular Mass: 324.305178
• Monoisotopic Mass: 324.11535202
• SMILES: C/C(=C/C(=O)C)/O[Al](O/C(=C\C(=O)C)/C)O/C(=C\C(=O)C)/C
• Canonical SMILES: C/C(=C/C(=O)C)/O[Al](O/C(=C\C(=O)C)/C)O/C(=C\C(=O)C)/C
• InChI: InChI=1S/3C5H8O2.Al/c3*1-4(6)3-5(2)7;/h3*3,6H,1-2H3;/q;;;+3/p-3/b3*4-3-
• InChIKey: KILURZWTCGSYRE-LNTINUHCSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-4-{[bis({[(2Z)-4-oxopent-2-en-2-yl]oxy})alumanyl]oxy}pent-3-en-2-one
• IUPAC Traditional name: (3Z)-4-{[bis({[(2Z)-4-oxopent-2-en-2-yl]oxy})alumanyl]oxy}pent-3-en-2-one
• Synonyms: Al(acac)3; Aluminum acetylacetonate; 乙酰丙酮铝; 2,4-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: 162225232
• PubChem CID: 16683006

CALCULATED PROPERTIES

• Acid pKa: 19.019745
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.3069
• LogD (pH = 7.4): 1.3069
• Log P: 1.3069
• Molar Refractivity: 82.2747 cm^3
• Polarizability: 32.497826 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 190-193 °C(lit.)
• Boiling Point: 315 °C(lit.)

Safety Information

• RTECS: BD2230000
• European Hazard Symbols: Toxic (T)
• UN Number: 3467
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 25-36/37/38
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H315-H319-H335
• GHS Precautionary statements: P261-P264-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3467 6.1/PG 2