titanium(4+) ion bis((2Z)-4-oxopent-2-en-2-olate) bis(propan-2-olate)

• ChemBase ID: 303902
• Molecular Formular: C16H28O6Ti
• Molecular Mass: 364.25692
• Monoisotopic Mass: 364.13653492
• SMILES: CC([O-])C.CC([O-])C.C/C(=C/C(=O)C)/[O-].C/C(=C/C(=O)C)/[O-].[Ti+4]
• Canonical SMILES: [O-]/C(=C\C(=O)C)/C.[O-]/C(=C\C(=O)C)/C.[O-]C(C)C.[O-]C(C)C.[Ti+4]
• 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/b2*4-3-
• InChIKey: OVSGBKZKXUMMHS-VGKOASNMSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: titanium(4+) ion bis((2Z)-4-oxopent-2-en-2-olate) bis(propan-2-olate)
• IUPAC Traditional name: titanium(4+) ion bis((2Z)-4-oxopent-2-en-2-olate) bis(propan-2-olate)
• Synonyms: Titanium diisopropoxide bis(acetylacetonate); Bis(acetylacetonato)diisopropoxytitanium(IV); Titanium(diisopropoxide) bis(2,4-pentanedionate); 二异丙氧基双乙酰丙酮钛

Database IDs

• CAS Number: 17927-72-9
• EC Number: 241-866-1
• MDL Number: MFCD00000031

CALCULATED PROPERTIES

• Acid pKa: 9.890059
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.34448203
• LogD (pH = 7.4): 0.34309724
• Log P: 0.3444997
• Molar Refractivity: 39.1896 cm^3
• Polarizability: 10.113493 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Flash Point: 18°C(61°F)
• Density: 1.010
• Refractive Index: 1.494

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: UN1219
• Hazard Class: 3
• Packing Group: II
• Risk Statements: 11-36/38-67
• Safety Statements: 16-26-37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H225-H315-H319-H336
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 75% in isopropanol

REFERENCES

• Cross-linker for solvent-based hydroxylated resins, for use in inks and other coatings.
• Used in surface modification for spraying/dipping into solvent-based solutions.