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

• ChemBase ID: 147596
• Molecular Formular: C28H52O6Ti
• Molecular Mass: 532.57588
• Monoisotopic Mass: 532.32433568
• SMILES: CC(O[Ti](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)OC(C)C)C
• Canonical SMILES: CC(O[Ti](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)OC(C)C)C
• InChI: InChI=1S/2C11H20O2.2C3H7O.Ti/c2*1-10(2,3)8(12)7-9(13)11(4,5)6;2*1-3(2)4;/h2*7,12H,1-6H3;2*3H,1-2H3;/q;;2*-1;+4/p-2
• InChIKey: FXUGBFBGCBGWKX-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[bis(propan-2-yloxy)[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]titanio]oxy}-2,2,6,6-tetramethylhept-4-en-3-one
• IUPAC Traditional name: 5-({diisopropoxy[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]titanio}oxy)-2,2,6,6-tetramethylhept-4-en-3-one
• Synonyms: Titanium(IV) diisopropoxidebis(2,2,6,6-tetramethyl-3,5-heptanedionate); 二异丙氧基双(2,2,6,6-四甲基-3,5-庚二酮酸)钛(IV)

Database IDs

• CAS Number: 144665-26-9
• MDL Number: MFCD00270939
• PubChem SID: 162241783; 24872880
• PubChem CID: 15842681

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 9.0644
• LogD (pH = 7.4): 9.0644
• Log P: 9.0644
• Molar Refractivity: 141.4706 cm^3
• Polarizability: 58.19269 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 171.1-184.6 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99.99%
• Linear Formula: Ti[OCC(CH3)3CHCOC(CH3)3]2(OC3H7)2

DETAILS

Sigma Aldrich - 494143

Packaging
5 g in glass bottle
Application
Titanium source precursor for good quality MOCVD of PNZT.1