4-({[(4-oxopent-2-en-2-yl)oxy]bis(propan-2-yloxy)titanio}oxy)pent-3-en-2-one

• ChemBase ID: 136873
• Molecular Formular: C16H28O6Ti
• Molecular Mass: 364.25692
• Monoisotopic Mass: 364.13653492
• SMILES: CC(O[Ti](O/C(=C/C(=O)C)/C)(O/C(=C/C(=O)C)/C)OC(C)C)C
• Canonical SMILES: CC(O[Ti](O/C(=C/C(=O)C)/C)(O/C(=C/C(=O)C)/C)OC(C)C)C
• InChI: InChI=1S/2C5H8O2.2C3H7O.Ti/c2*1-4(6)3-5(2)7;2*1-3(2)4;/h2*3,6H,1-2H3;2*3H,1-2H3;/q;;2*-1;+4/p-2
• InChIKey: OVSGBKZKXUMMHS-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(4-oxopent-2-en-2-yl)oxy]bis(propan-2-yloxy)titanio}oxy)pent-3-en-2-one
• IUPAC Traditional name: 4-({diisopropoxy[(4-oxopent-2-en-2-yl)oxy]titanio}oxy)pent-3-en-2-one
• Synonyms: TYZOR® AA organic titanate; Titanium diisopropoxide bis(acetylacetonate); Ti(acac)2OiPr2; Diisopropoxytitanium bis(acetylacetonate) solution; TYZOR® GBA organic titanate; Diisopropoxytitanium bis(acetylacetonate) solution; TYZOR® AA 有机钛酸盐; 双(乙酰丙酮基)二异丙基钛酸酯; 二(乙酰丙酮基)钛酸二异丙酯 溶液; TYZOR® GBA 有机钛酸酯; 二(乙酰丙酮基)钛酸二异丙酯 溶液

Database IDs

• CAS Number: 17927-72-9
• MDL Number: MFCD00000031
• PubChem SID: 24859496; 24863663; 162231140
• PubChem CID: 6010749

CALCULATED PROPERTIES

• Acid pKa: 19.10107
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.5992
• LogD (pH = 7.4): 2.5992
• Log P: 2.5992
• Molar Refractivity: 87.2784 cm^3
• Polarizability: 36.180176 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solution
• Flash Point: 12 °C; 53.6 °F
• Density: 0.995 g/mL at 25 °C; 1.00 g/mL at 20 °C
• Refractive Index: n20/D 1.4935

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T); Irritant (Xi)
• UN Number: 1219; 1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36/37/38-67; 20/21/22-37/38-39/23/24/25-41
• Safety Statements: 16-26; 26-36/37/39
• GHS Pictograms: GHS02; GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335-H336; H302-H315-H318-H335-H336-H370
• GHS Precautionary statements: P210-P261-P305 + P351 + P338; P260-P280-P305 + P351 + P338-P307 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 1219 3/PG 2; UN 1987 3/PG 2

Product Information

• Concentration: ~75% in isopropanol; 75 wt. % in isopropanol
• Grade: purum
• Compostion: Ti, 10%
• Linear Formula: [(CH3)2CHO]2Ti(C5H7O2)2

DETAILS

Sigma Aldrich - 421065

Legal Information
TYZOR is a registered trademark of E. I. du Pont de Nemours and Company

Sigma Aldrich - 325252

Packaging
100, 500 mL in glass bottle
Legal Information
TYZOR is a registered trademark of E. I. du Pont de Nemours and Company