5-({dichloro[(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: 144843
• Molecular Formular: C22H38Cl2O4Ti
• Molecular Mass: 485.30772
• Monoisotopic Mass: 484.16266136
• SMILES: CC(/C(=C\C(=O)C(C)(C)C)/O[Ti](Cl)(Cl)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[Ti](O/C(=C/C(=O)C(C)(C)C)/C(C)(C)C)(Cl)Cl
• InChI: InChI=1S/2C11H20O2.2ClH.Ti/c2*1-10(2,3)8(12)7-9(13)11(4,5)6;;;/h2*7,12H,1-6H3;2*1H;/q;;;;+4/p-4
• InChIKey: ATKXYIKEKNPVBT-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({dichloro[(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-({dichloro[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]titanio}oxy)-2,2,6,6-tetramethylhept-4-en-3-one
• Synonyms: Dichlorobis(2,2,6,6-tetramethyl-3,5-heptanedionato)titanium(IV); 双(2,2,6,6-四甲基-3,5-庚二酸二氯化钛(IV)

Database IDs

• CAS Number: 53293-32-6
• MDL Number: MFCD00144106
• PubChem SID: 162239055; 24878565
• PubChem CID: 71311128

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 8.4388
• LogD (pH = 7.4): 8.4388
• Log P: 8.4388
• Molar Refractivity: 121.3146 cm^3
• Polarizability: 49.494797 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 123-144 °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: 97%
• Linear Formula: (OCC(CH3)3CHCOC(CH3)3)2TiCl2

DETAILS

Sigma Aldrich - 541869

Packaging
5, 25 g in glass bottle