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

• ChemBase ID: 148839
• Molecular Formular: C10H14CdO4
• Molecular Mass: 310.62676
• Monoisotopic Mass: 311.99256693
• SMILES: C/C(=C\C(=O)C)/O[Cd]O/C(=C/C(=O)C)/C
• Canonical SMILES: C/C(=C\C(=O)C)/O[Cd]O/C(=C/C(=O)C)/C
• InChI: InChI=1S/2C5H8O2.Cd/c2*1-4(6)3-5(2)7;/h2*3,6H,1-2H3;/q;;+2/p-2
• InChIKey: JXULEGTWCQDLTM-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(4-oxopent-2-en-2-yl)oxy]cadmio}oxy)pent-3-en-2-one
• IUPAC Traditional name: 4-({[(4-oxopent-2-en-2-yl)oxy]cadmio}oxy)pent-3-en-2-one
• Synonyms: Cd(acac)2; 2,4-Pentanedione cadmium derivative; Cadmium acetylacetonate; 2,4-戊二酮 镉衍生物; 乙酰丙酮镉

Database IDs

• CAS Number: 14689-45-3
• EC Number: 238-730-9
• MDL Number: MFCD00040412
• PubChem SID: 162243012; 24873958
• PubChem CID: 53393513

CALCULATED PROPERTIES

• Acid pKa: 19.13614
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.139
• LogD (pH = 7.4): 0.139
• Log P: 0.139
• Molar Refractivity: 54.8498 cm^3
• Polarizability: 25.011631 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209-214 °C(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 2570
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 20/21/22-50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332-H410
• GHS Precautionary statements: P273-P280-P501
• RID/ADR: UN 2570 6.1/PG 2

Product Information

• Purity: ≥99.9% trace metals basis
• Linear Formula: Cd(C2H7O2)2

DETAILS

Sigma Aldrich - 517585

General description
Atomic number of base material: 48 Cadmium
Packaging
50 g in glass bottle