titanium(4+) ion tetraethanolate

• ChemBase ID: 303813
• Molecular Formular: C8H20O4Ti
• Molecular Mass: 228.109
• Monoisotopic Mass: 228.08410542
• SMILES: CC[O-].CC[O-].CC[O-].CC[O-].[Ti+4]
• Canonical SMILES: [O-]CC.[O-]CC.[O-]CC.[O-]CC.[Ti+4]
• InChI: InChI=1S/4C2H5O.Ti/c4*1-2-3;/h4*2H2,1H3;/q4*-1;+4
• InChIKey: JMXKSZRRTHPKDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: titanium(4+) ion tetraethanolate
• IUPAC Traditional name: titanium(4+) ion tetrakis(ethoxide)
• Synonyms: Tetraethyl orthotitanate; Tetraethyl titanate; Titanium(IV) ethoxide, VERTEC® ET; 四乙醇钛(IV), VERTEC® ET

Database IDs

• CAS Number: 3087-36-3
• EC Number: 221-410-8
• MDL Number: MFCD00009071

CALCULATED PROPERTIES

• Acid pKa: 16.470615
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.1617691
• LogD (pH = 7.4): -0.1617691
• Log P: -0.1617691
• Molar Refractivity: 23.5602 cm^3
• Polarizability: 4.748913 Å^3
• Polar Surface Area: 23.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Low melting solid
• Melting Point: <60°C
• Boiling Point: 122°C/1mm
• Flash Point: 33°C(91°F)
• Refractive Index: 1.5043

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: UN3181
• Hazard Class: 4.1
• Packing Group: III
• Risk Statements: 11-36
• Safety Statements: 16-26
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H228-H319
• GHS Precautionary statements: P210-P241-P280-P240-P305+P351+P338-P337+P313

Product Information

• Purity: 99+%

REFERENCES

• Transesterification catalyst, compare Titanium(IV) isopropoxide, A13703. For examples of its use for the conversion of simple, e.g. methyl esters to esters of more complex alcohols under mild conditions, see: Tetrahedron Lett.39, 4223 (1998).