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

• ChemBase ID: 151127
• Molecular Formular: C15H21GaO6
• Molecular Mass: 367.04664
• Monoisotopic Mass: 366.05938639
• SMILES: C/C(=C/C(=O)C)/O[Ga](O/C(=C\C(=O)C)/C)O/C(=C/C(=O)C)/C
• Canonical SMILES: C/C(=C/C(=O)C)/O[Ga](O/C(=C/C(=O)C)/C)O/C(=C\C(=O)C)/C
• InChI: InChI=1S/3C5H8O2.Ga/c3*1-4(6)3-5(2)7;/h3*3,6H,1-2H3;/q;;;+3/p-3
• InChIKey: ZVYYAYJIGYODSD-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({bis[(4-oxopent-2-en-2-yl)oxy]gallanyl}oxy)pent-3-en-2-one
• IUPAC Traditional name: 4-({bis[(4-oxopent-2-en-2-yl)oxy]gallanyl}oxy)pent-3-en-2-one
• Synonyms: Ga(acac)3; Gallium(III) 2,4-pentanedionate; Gallium(III) acetylacetonate; 2,4-戊二酮酸镓(III); 乙酰丙酮镓(III)

Database IDs

• CAS Number: 14405-43-7
• EC Number: 238-377-0
• MDL Number: MFCD00013492
• PubChem SID: 162245285; 24864524
• PubChem CID: 71311502

CALCULATED PROPERTIES

• Acid pKa: 18.943684
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0569
• LogD (pH = 7.4): 1.0569
• Log P: 1.0569
• Molar Refractivity: 82.2747 cm^3
• Polarizability: 33.80103 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: 196-198 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-40
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335-H351
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99.99% trace metals basis
• Linear Formula: [CH3COCH=C(O-)CH3]3Ga

DETAILS

Sigma Aldrich - 393541

Packaging
5, 25 g in poly bottle