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Application Protocols
No assay/biologic application protocols (e.g., WB, IHC, IF, FC) apply to this reagent. For materials synthesis, general workflows include:
Sol–gel film deposition (literature guidance):
Prepare 0.2–0.5 M solution in dry iPrOH with 0.2 eq acetylacetone under argon.
Add controlled water (H2O:Ti = 2) dropwise at 0–5 °C; age 30–60 min.
Spin or dip‑coat under dry air; cure 80–150 °C, then calcine as required.
Nanoparticle formation:
Disperse precursor in dry toluene with surfactant;
Introduce micro‑emulsified water to nucleate;
Age, isolate, and wash with dry solvent; post‑treat thermally.
These are illustrative, literature‑based examples for R&D and are not product‑specific validated protocols. Adjust conditions to your system and consult primary literature.
Biological Roles
This product is a synthetic, inorganic–organic titanium(IV) oxo‑alkoxide complex intended for laboratory research and materials synthesis. It has no known endogenous biological role.
General context from literature:
Titanium in biology: Titanium has no established essential biological function in humans. In materials science, titanium dioxide (TiO2) derived from titanium alkoxides is widely studied for biocompatible surfaces and photocatalysis, but those properties pertain to the final oxide, not the alkoxide precursor.
Hydrolysis products: Controlled hydrolysis of titanium alkoxides yields titania networks/particles and alcohols (e.g., n‑butanol). The intermediate species can be reactive and are not suited for biological systems without extensive processing.
Research applications at bio–materials interface: Sol–gel‑derived TiO2 coatings (prepared from alkoxides like this one) are used in R&D for surface modification of medical‑grade materials and for photocatalytic sterilization studies. Such uses are performed on materials and are not biological functions of the reagent itself.
Conclusion: No direct biological signaling or metabolic pathway relevance should be inferred for Hexabutoxy‑μ‑oxodititanium(IV). Use is restricted to research and development; not for use in humans or animals.
Buffer Applications
Not typically applicable. Hexabutoxy‑μ‑oxodititanium(IV) is a moisture‑sensitive metal alkoxide and is incompatible with aqueous buffer systems. In contact with water, it hydrolyzes and condenses to titanium oxo species and TiO2, liberating alcohol.
If aqueous processing is desired for materials synthesis, consider:
Preparing controlled sols via slow, metered water addition in the presence of chelators (e.g., acetylacetone, citric acid) and alcohol co‑solvents, rather than conventional biological buffers.
Strictly avoiding biological buffer components (phosphates, amines) that can strongly complex or precipitate titanium, unpredictably altering condensation kinetics (literature guidance).
Green Alternatives
Assessment is context‑dependent (materials synthesis vs. organic catalysis). Key green chemistry considerations for Ti(IV) oxo‑butoxides:
Hazards/risks: Flammable and moisture‑sensitive; hydrolysis releases n‑butanol (VOC). Managing solvent choice and hydrolysis conditions can reduce emissions and waste.
Potential greener choices (literature):
• Alternative Ti precursors: Ti(OiPr)4 offers higher volatility and can be processed in greener alcohols (iPrOH); aqueous TiCl4 or peroxo‑titanium sol routes can enable water‑based processing with proper complexation (though corrosivity increases).
• Solvents: Replace toluene/hexane with bio‑derived ethers (2‑MeTHF) or esters (EtOAc) when compatible.
• Chelators/moderators: Citrate, lactic acid, or acetylacetone can enable room‑temperature, aqueous or low‑VOC sol–gel routes, reducing energy input.
Comparison (general):
Ti2O(OBu)6 vs Ti(OiPr)4: Butoxide dimer tends to hydrolyze more slowly and may offer better control over gelation; isopropoxide is more volatile and often allows lower‑VOC processing in iPrOH but can hydrolyze faster, increasing risk of premature gelation.
Organic vs aqueous routes: Aqueous peroxo‑titania sols avoid hydrocarbon solvents and reduce flammability but introduce oxidizers/corrosivity and require waste neutralization.
Practical green tips:
Use minimal excess alkoxide; capture butanol by condensation for reuse.
Opt for closed systems and inert gas recirculation.
Choose lower toxicity, renewable solvents when feasible and validate film/performance metrics accordingly.
Pharmaceutical Uses
No excipient or pharmacopoeial status is provided for this item. This product is supplied for research use only.
General, non‑clinical context:
Titanium alkoxides are used in R&D settings to deposit TiO2 coatings and thin films on device components by sol–gel or spin/spray coating. Such coatings can be relevant in the development of materials used in pharmaceutical manufacturing equipment or packaging, not as drug product ingredients.
TiO2 (the oxide derived from hydrolysis/condensation) is a common pigment and opacifier in certain regulated contexts; however, this pertains to the oxide after processing, not the alkoxide precursor.
Process development: In pre‑commercial research, titanium alkoxides serve as model precursors for evaluating coating uniformity, surface energy modification, and photocatalytic surfaces in sanitization workflows.
Item‑specific note: No pharmacopeia monograph, GMP grade, residual solvent limits, or extractables/leachables data are specified for this product; refer to CoA/Spec Sheet if such information is required for a particular application.
Physical Properties
Item-specific physical property values were not provided. The following are literature/general characteristics for oxo-bridged titanium(IV) butoxides and are NOT product specifications.
Appearance: Typically a colorless to pale yellow, viscous liquid (literature).
Density: Often near that of common organic liquids (literature reports for related Ti(IV) butoxides ~0.95–1.00 g/mL at 20–25 °C); Not specified for this item; refer to CoA/Spec Sheet.
Boiling behavior: Titanium(IV) oxo-alkoxides tend to decompose before clean distillation; vacuum handling recommended if purification is attempted (literature). Not specified for this item; refer to CoA/Spec Sheet.
Melting point: Generally liquid at room temperature (literature). Not specified for this item; refer to CoA/Spec Sheet.
Solubility: Miscible with many nonpolar/aprotic organic solvents (e.g., toluene, hexanes, hydrocarbons, ethers); reacts with water and lower alcohols (literature).
Hydrolytic sensitivity: Rapidly hydrolyzes with moisture to form Ti–O–Ti networks/TiO2 and liberate butanol/butoxide species (literature).
Refractive index, UV cutoff, viscosity, logP, pKa: Not specified for this item; refer to CoA/Spec Sheet.
Practical notes (general):
Handle under rigorously dry, inert atmosphere to prevent uncontrolled hydrolysis/condensation.
Solutions in dry toluene, heptane, or anhydrous ethers are commonly prepared for dosing and metered addition in sol–gel or Lewis acid catalysis workflows (literature).
Quality & Grades
Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
Stabilizers/Inhibitors: Not specified for this item; refer to CoA/Spec Sheet.
Context and guidance (general for titanium alkoxides/oxo‑alkoxides):
Analytical/Reagent grade: Typically indicates low levels of hydrolyzable impurities and metals, suitable for synthesis and catalysis. For moisture‑sensitive metal alkoxides, the key quality driver is hydrolytic history (how rigorously it has been protected from water during manufacture and packaging).
Water content: For sensitive applications (e.g., sol–gel microstructure control, cluster synthesis), Karl Fischer water levels are often reported on the CoA. Not specified for this item; refer to CoA/Spec Sheet.
Metal impurity profile: Trace metals can affect optical/electronic properties of resulting TiO2 films/particles. Specification is application‑dependent. Not specified for this item; refer to CoA/Spec Sheet.
Titrimetric assay: Some suppliers report active Ti(IV) content or alkoxide functionality by alcoholysis titration; verify on CoA if critical.
Best practices to preserve quality:
Minimize headspace and moisture ingress; blanket with dry argon (as per product data: Argon charged).
Use air‑free techniques (syringe/Schlenk) and dry transfer lines.
If a sample becomes hazy or forms a gel/precipitate, hydrolysis likely occurred; avoid use where precise stoichiometry or film quality is required.
Reaction & Applications
Literature-supported uses of oxo‑bridged titanium(IV) butoxides (Ti2O(OBu)6) include:
Sol–gel precursor to TiO2: Controlled hydrolysis/condensation yields amorphous or crystalline TiO2 networks, films, and nanoparticles. Adjust H2O:Ti ratio, acid/base catalysis, and chelating ligands (e.g., acetylacetone) to tune rates, porosity, and morphology.
Mixed‑metal oxides: Co‑condensation with Si, Zr, Al, Nb alkoxides affords homogeneous mixed oxides for catalysts and dielectric coatings.
Surface modification: Grafting to hydroxylated substrates (silica, glass, metal oxides) produces titanate interlayers, improving adhesion and altering surface energy.
Ligand/alkoxide exchange: Reacts with anhydrous alcohols to give Ti–OR exchange products; used to tailor solubility and reactivity (e.g., converting partial butoxide to i‑propoxide for faster hydrolysis).
Lewis acid catalysis: Titanium(IV) alkoxides catalyze acetalizations, esterifications, and certain carbonyl additions. While Ti(OiPr)4 is most common, oxo‑butoxide dimers behave similarly in many cases, with reactivity influenced by coordination and aggregation.
Precursor to clusters: Controlled partial hydrolysis/condensation with carboxylates or β‑diketonates furnishes well‑defined Ti–oxo clusters (useful in photocatalysis/materials research).
Practical tips (general):
Maintain anhydrous conditions until purposeful hydrolysis.
Meter water or alcohol and control exotherm by dilution and temperature (0–25 °C).
Use chelators (acac) to moderate condensation and improve film uniformity.
For coatings, spin/spray from dry toluene or iPrOH; pre‑age sols to desired viscosity (literature).
Reaction Conditions
The following are general, literature‑based conditions for Ti(IV) oxo‑butoxide chemistry; they are not specifications for this product.
Sol–gel to TiO2:
• Solvent: Dry iPrOH or toluene.
• H2O:Ti molar ratio: 1–4 (acid‑catalyzed) or 2–8 (base‑catalyzed) depending on desired network density.
• Catalyst: HCl or HNO3 (10–100 mM in alcohol) for acid routes; NH3/amine for base routes.
• Chelator: 0.1–0.5 eq acetylacetone suppresses uncontrolled condensation.
• Temperature: 0–25 °C for mixing; cure 60–200 °C depending on film/particle target.
• Time: Gelation minutes to hours; aging from hours to days for densification.
Alkoxide exchange:
• Reagents: Anhydrous ROH (e.g., iPrOH).
• Conditions: 0–25 °C, inert atmosphere; remove liberated BuOH via reduced pressure or azeotrope to drive equilibrium.
Lewis acid catalysis (e.g., acetalization/esterification):
• Loading: 5–20 mol% Ti(IV).
• Solvent: Dry toluene, CH2Cl2, or heptane.
• Temperature: 20–80 °C.
• Notes: Avoid water; monitor viscosity to prevent onset of condensation.
Mixed‑metal oxides:
• Combine with Si(OR)4 or Zr(OR)4 under inert gas; add controlled water or acidified alcohol to initiate co‑condensation.
• Maintain low concentrations (≤0.5 M) to prevent premature gelation.
Expected outcomes: High‑quality TiO2 films/particles with tunable porosity and phase (amorphous, anatase) depending on calcination; yields in catalysis vary by substrate (consult literature precedents).
Safety & Handling
Hazard classification specifics (GHS signal word/pictograms/H-statements) were not provided for this item. Always consult the product SDS for authoritative information.
General safety profile for titanium(IV) alkoxides and oxo‑alkoxides (literature/industry practice):
Hazards: Flammable liquid and vapor; moisture‑sensitive. Hydrolysis is exothermic, producing butanol and titanium oxo species which can be irritant/corrosive to eyes/skin and harmful if inhaled in mist/aerosol form.
Reactivity: Reacts with water, acids (alcoholysis/hydrolysis), and strong oxidizers. Avoid exposure to humid air; may form gels/solids upon hydrolysis, potentially blocking vents/lines.
Recommended PPE: Chemical splash goggles, nitrile gloves (change regularly), lab coat; use in a fume hood. For scale‑up, consider face shield and chemical‑resistant apron.
Handling: Maintain under inert gas (argon or nitrogen). Use dry glassware and anhydrous solvents. Add slowly to alcohols or controlled water/chelator mixtures to moderate exotherm in sol–gel steps.
Storage incompatibilities: Keep away from moisture, acids, and oxidizers. Do not store with protic reagents or peroxides.
First aid (overview; defer to SDS):
• Inhalation: Move to fresh air; seek medical attention if symptoms persist.
• Skin/eye contact: Immediate irrigation with water for ≥15 min; remove contaminated clothing; seek medical attention.
• Ingestion: Rinse mouth; do not induce vomiting; seek medical advice.
Product data note: Storage Conditions — Room temperature, Argon charged (store tightly sealed under inert atmosphere).
Solvent Selection
This material is a moisture‑sensitive reagent, not a chromatography or reaction solvent. The relevant consideration is its dissolution and compatibility profile for synthesis and processing.
General/literature guidance:
Polarity/miscibility: Soluble in nonpolar and moderately polar aprotic solvents (e.g., toluene, xylene, hexane/heptane, cyclohexane, dry ethers such as MTBE, TBME, and THF). Avoid protic solvents (water, methanol, ethanol) except when deliberately performing controlled alcoholysis or sol–gel hydrolysis.
Coordinating solvents: Ethers (THF, DME) and donor ligands (e.g., acetylacetone) can modulate reactivity and aggregation by coordinating to Ti(IV), often improving solution stability and controlling condensation in sol–gel chemistry.
Processing choices:
• Hydrocarbon media (toluene/heptane): Preferred for air‑free dispensing, moisture exclusion, and compatibility with water‑in‑oil emulsions for particle synthesis.
• Alcoholic media (iPrOH, n‑BuOH): Used intentionally for alkoxide exchange or sol–gel routes; must be rigorously dried; hydrolysis rates are higher.
• Chlorinated solvents: Generally compatible when dry; ensure absence of HCl or moisture.
When to choose alternatives: If high volatility or vapor‑phase processing is required (e.g., ALD/CVD), consider more volatile Ti precursors (e.g., Ti(OiPr)4 or amido complexes) instead of oxo‑butoxide dimers.
Always dry and degas solvent prior to use. Test small‑scale compatibility when adding chelators or co‑precursors (Si, Zr, Al alkoxides) to avoid premature gelation (literature).
Storage & Reconstitution
Storage conditions (product data): Room temperature, Argon charged. Keep container tightly sealed under an inert atmosphere (argon preferred) to prevent moisture ingress.
Shipped in: Not specified for this item; refer to CoA/Spec Sheet.
Appearance on receipt: Not specified for this item; refer to CoA/Spec Sheet. Literature: typically a colorless to pale yellow liquid; slight haze or gel indicates hydrolysis.
Handling after opening:
• Work in a dry box or with Schlenk techniques.
• Purge headspace with argon after each use; minimize headspace and exposure time.
• Use dry, oxygen‑free syringes or cannula for transfers.
Reconstitution: Not applicable; supplied neat. If increased fluidity is needed for dispensing, gently warm the sealed container to 30–40 °C in a dry environment; do not overheat. If dilution is desired, use anhydrous, oxygen‑free solvents (e.g., dry toluene, heptane, or iPrOH depending on application) and maintain inert atmosphere.
Freeze–thaw guidance: Not required; store at ambient as specified. Avoid refrigeration in humid environments due to condensation risk upon warming.
Shelf life/quality checks: Periodically inspect under inert atmosphere for clarity and absence of precipitate/gel. If cloudiness or solids are observed, hydrolysis may have occurred; verify suitability before critical use. For authoritative stability limits, refer to the product CoA/Spec Sheet.
Research use note: For research use only.
Structure & Identity
Hexabutoxy-μ-oxodititanium(IV) is an oxo-bridged titanium(IV) alkoxide dimer commonly described as Ti2O(OBu)6, where six n‑butoxy ligands support two Ti(IV) centers linked by a μ‑oxo bridge.
SKU: H404564
Product name: Hexabutoxy-μ-oxodititanium(IV)
CAS: 7393-46-6 (product data)
InChIKey: 70970 (product data; atypically short string as provided)
SMILES: Not specified for this item; refer to CoA/Spec Sheet.
Molecular formula: Not specified for this item; refer to CoA/Spec Sheet.
• Literature description: Ti2O(OC4H9)6 (oxo-bridged dititanium(IV) hexabutoxide)
Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.
• Computed/literature estimate for Ti2O(OC4H9)6: ~550.4 g/mol (calculated)
Structural features (general/literature):
Two octahedral Ti(IV) centers linked by a μ‑oxo (Ti–O–Ti) bridge; remaining coordination satisfied by terminal and/or chelating n‑butoxide ligands depending on aggregation state in solution.
Typical 2D depiction: Ti–O–Ti core with three n‑butoxy ligands on each Ti center; no stereogenic carbons of consequence on the metal core; butoxy chains are linear C4H9–O– substituents.
Notes:
Exact oligomeric state and ligand binding mode can be solvent- and concentration-dependent for titanium alkoxides; the μ‑oxo dimer formulation is the conventional representation in the literature.
Synthetic Utility
Functional profile (literature):
Electrophilic Ti(IV) center(s) act as strong Lewis acids, activating carbonyls (aldehydes/ketones/esters) and promoting nucleophilic additions, acetalizations, and dehydrations. The μ‑oxo bridge can influence aggregation and effective acidity.
Hydrolysis–condensation chemistry provides access to Ti–O–Ti frameworks, thin films, and nanostructures. Fine control is achieved via H2O:Ti ratio, catalyst (acid/base), temperature, and chelating ligands.
Alkoxide exchange enables tailoring reactivity/solubility: Ti2O(OBu)6 + ROH ⇌ mixed‑alkoxide species + BuOH. Exchange with secondary alcohols (iPrOH) typically increases volatility and hydrolysis rate.
Heterometal assembly: Co‑condensation or ligand‑assisted assembly with Zr, Si, Al alkoxides affords homogeneous mixed oxides; sequential deposition can build multilayers.
Precursor to defined clusters: Reaction with carboxylates/β‑diketonates under limited water yields molecular Ti–oxo clusters with tunable optical/electronic properties.
Practical synthetic notes:
For organic catalysis, 5–20 mol% loadings under anhydrous conditions in toluene or CH2Cl2 are common; remove trace moisture to avoid gelation.
For coatings, prepare 0.1–1.0 M solutions in dry iPrOH or toluene with 0.1–0.5 eq chelator; age sols to target viscosity before deposition.
For mixed oxides, pre‑mix alkoxides under inert gas and introduce controlled water or acidified water–alcohol to initiate co‑condensation (literature).
Target Specificity
Not applicable. This product is a small‑molecule inorganic–organic reagent (titanium(IV) oxo‑alkoxide), not an antibody, enzyme, or biologic. No antigen, epitope, clone, or species reactivity information applies.
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