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

• ChemBase ID: 146280
• Molecular Formular: C10H14FeO4
• Molecular Mass: 254.06076
• Monoisotopic Mass: 254.02414643
• SMILES: C/C(=C\C(=O)C)/O[Fe]O/C(=C/C(=O)C)/C
• Canonical SMILES: C/C(=C\C(=O)C)/O[Fe]O/C(=C/C(=O)C)/C
• InChI: InChI=1S/2C5H8O2.Fe/c2*1-4(6)3-5(2)7;/h2*3,6H,1-2H3;/q;;+2/p-2
• InChIKey: LFORAFQNBQKDRY-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(4-oxopent-2-en-2-yl)oxy]ferrio}oxy)pent-3-en-2-one
• IUPAC Traditional name: 4-({[(4-oxopent-2-en-2-yl)oxy]ferrio}oxy)pent-3-en-2-one
• Synonyms: Fe(acac)2; 2,4-Pentanedione iron(II) derivative; Ferrous acetylacetonate; Iron(II) acetylacetonate; 2,4-戊二酮 亚铁衍生物; 乙酰丙酮亚铁; 乙酰丙酮铁(II)

Database IDs

• CAS Number: 14024-17-0
• EC Number: 237-851-4
• MDL Number: MFCD00144506
• PubChem SID: 24865863; 162240479
• PubChem CID: 53393499

CALCULATED PROPERTIES

• Acid pKa: 19.13614
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1046
• LogD (pH = 7.4): 1.1046
• Log P: 1.1046
• Molar Refractivity: 54.8498 cm^3
• Polarizability: 23.329845 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 175 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99.95% trace metals basis
• Linear Formula: [CH3COCH=C(O)CH3]2Fe

DETAILS

Sigma Aldrich - 413402

General description
Atomic number of base material: 26 Iron
Packaging
10 g in glass bottle
Protocols & Applications
Chemical Synthesis of Monodisperse Magnetic Nanoparticles