5-({bis[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]ferrio}oxy)-2,2,6,6-tetramethylhept-4-en-3-one

• ChemBase ID: 145956
• Molecular Formular: C33H57FeO6
• Molecular Mass: 605.64708
• Monoisotopic Mass: 605.35045204
• SMILES: CC(/C(=C\C(=O)C(C)(C)C)/O[Fe](O/C(=C/C(=O)C(C)(C)C)/C(C)(C)C)O/C(=C/C(=O)C(C)(C)C)/C(C)(C)C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)/C=C(\C(C)(C)C)/O[Fe](O/C(=C/C(=O)C(C)(C)C)/C(C)(C)C)O/C(=C/C(=O)C(C)(C)C)/C(C)(C)C
• InChI: InChI=1S/3C11H20O2.Fe/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*7,12H,1-6H3;/q;;;+3/p-3
• InChIKey: NXBJVTQWYMSPSJ-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({bis[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]ferrio}oxy)-2,2,6,6-tetramethylhept-4-en-3-one
• IUPAC Traditional name: 5-({bis[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]ferrio}oxy)-2,2,6,6-tetramethylhept-4-en-3-one
• Synonyms: Fe(TMHD)3; Iron(III) tris(2,2,6,6-tetramethyl-3,5-heptanedionate); 三(2,2,6,6-四甲基-3,5-庚二酮酸)铁(III)

Database IDs

• CAS Number: 14876-47-2
• MDL Number: MFCD00067465
• PubChem SID: 24870494; 162240156
• PubChem CID: 15251600

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 11.1547
• LogD (pH = 7.4): 11.1547
• Log P: 11.1547
• Molar Refractivity: 163.563 cm^3
• Polarizability: 66.43148 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 179-185 °C(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

• Linear Formula: Fe[(CH3)3CCOCHCOC(CH3)3]

DETAILS

Sigma Aldrich - 468207

Application
Precursor for the formation of BaFe12O19 thin films on Al2O3 (0001) substrates in preferential orientation with the c-axis perpendicular to the substrate.1 Precursor for aerosol-assisted CVD of mixed-conducting ceramic films of Sr-Co-Fe perovskite phases.2
Packaging
1 g in glass bottle