2,2,6,6-tetramethyl-5-({tris[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]zirconio}oxy)hept-4-en-3-one

• ChemBase ID: 139963
• Molecular Formular: C44H76O8Zr
• Molecular Mass: 824.29344
• Monoisotopic Mass: 822.45872339
• SMILES: CC(/C(=C\C(=O)C(C)(C)C)/O[Zr](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)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[Zr](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)O/C(=C/C(=O)C(C)(C)C)/C(C)(C)C
• InChI: InChI=1S/4C11H20O2.Zr/c4*1-10(2,3)8(12)7-9(13)11(4,5)6;/h4*7,12H,1-6H3;/q;;;;+4/p-4
• InChIKey: MLSNEJQSDZMDFZ-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,6,6-tetramethyl-5-({tris[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]zirconio}oxy)hept-4-en-3-one
• IUPAC Traditional name: 2,2,6,6-tetramethyl-5-({tris[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]zirconio}oxy)hept-4-en-3-one
• Synonyms: Zr(TMHD)4; Zirconium tetrakis(2,2,6,6-tetramethyl-3,5-heptanedionate); 四(2,2,6,6-四甲基-3,5-庚二酸)锆

Database IDs

• CAS Number: 18865-74-2
• MDL Number: MFCD00145380
• PubChem SID: 24871583; 162234209
• PubChem CID: 15387831

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 14.3396
• LogD (pH = 7.4): 14.3396
• Log P: 14.3396
• Molar Refractivity: 218.084 cm^3
• Polarizability: 88.50613 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 332-339 °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

• Purity: ≥99.99%
• Linear Formula: Zr(OCC(CH3)3CHCOC(CH3)3)4

DETAILS

Sigma Aldrich - 478865

Features and Benefits
Precursor for zirconia thin films, with deposition at lower temperatures promoted by Pd(hfac)2,2 or yttria-stabilized zirconia films on silicon and on stainless steel substrates.3 Zirconium source precursor for good quality MOCVD of PNZT.1
General description
Atomic number of base material: 40 Zirconium
Packaging
5, 25 g in glass bottle
Application
Zirconium source precursor for good quality MOCVD of PNZT.1