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5593-70-4

Basic Information
CAS No.: 5593-70-4
Name: 1-Butanol, titanium(4+)salt (4:1)
Molecular Structure:
Molecular Structure of 5593-70-4 (1-Butanol, titanium(4+)salt (4:1))
Formula: C16H36O4Ti
Molecular Weight: 340.339
Synonyms: 1-Butanol,titanium(4+) salt (9CI);Butyl titanate(IV) ((BuO)4Ti);Orgatix T 25;Orgatix TA 25;TBT;TBT 100;Tetra-n-butoxytitanium;Tetra-n-butyl orthotitanate;Tetra-n-butyl titanate;Tetrabutoxytitanium;Tetrabutyl orthotitanate;Tetrakis(butanolato)titanium;Titanium butoxide;Titaniumn-butoxide;Titanium tetra-n-butoxide;Titaniumtetrabutylate;Titanium(IV) butoxide;Titanium, tetrabutoxy-;Tyzor TNBT;n-Butanol titaniumsalt;n-Butyl titanate;Terabutyl titanate;
EINECS: 227-006-8
Density: 0.996 g/cm3
Melting Point: -55 °C
Boiling Point: 310-314 °C
Flash Point: 78 °C
Solubility: rapidly hydrolized in water
Appearance: colourless to light yellow viscous liquid
Hazard Symbols: IrritantXi
Risk Codes: 10-36/37/38
Safety: 16-26-39-24/25
Transport Information: UN 1993 3/PG 3
PSA: 36.92000
LogP: 5.06960
Synthetic route
7550-45-0

titanium tetrachloride

71-36-3

butan-1-ol

5593-70-4

titanium (IV) butoxide

Conditions
ConditionsYield
With NH4NO3-NH3 In toluene soln. of TiCl4 added to alcohol with cooling and stirring, soln. added to NH4NO3-NH3 with stirring and cooling at 0-15°C; organic layer separated, solvent removed, product distilled under vacuum;86%
With formamide In butan-1-ol byproducts: NH4Cl; soln. of TiCl4 added to alcohol with cooling and stirring, HCONH2 added, mixture boiled with stirring for 5-6 h, cooled; NH4Cl separated by filtration or HCONH2 added with stirring, product distilled under vacuum;66%
With formamide In n-heptane byproducts: NH4Cl; soln. of TiCl4 added to alcohol with cooling and stirring, HCONH2 added, mixture boiled with stirring for 5-6 h, cooled; NH4Cl separated by filtration or HCONH2 added with stirring, product distilled under vacuum;60%
71-36-3

butan-1-ol

TiCl4

TiCl4

5593-70-4

titanium (IV) butoxide

Conditions
ConditionsYield
With ammonia
With sodium; benzene
With ammonia
2372-45-4

sodium butanolate

titanium tetrachloride

titanium tetrachloride

5593-70-4

titanium (IV) butoxide

Conditions
ConditionsYield
unter Kuehlung und nachfolgendes Erhitzen des Reaktionsgemisches zum Sieden;
7440-32-6

titanium

71-36-3

butan-1-ol

5593-70-4

titanium (IV) butoxide

Conditions
ConditionsYield
Electrochem. Process; anodic oxidn. of Ti in BuOH (dry argon);
5593-70-4

titanium (IV) butoxide

titanium oxobutoxide *99C4H9OH

Conditions
ConditionsYield
In butan-1-ol Kinetics; mixing 0.2 M butoxide and 3.0 M water (pptn.), stay for 1440 min; detd. by photocolorimetry, thermal analysis;97%
In butan-1-ol Kinetics; mixing 0.4 M butoxide and 0.4 M water (pptn.), stay for 4 h, addn. 1 volume part of 2.8 M water, stay for 4320 min; detd. by photocolorimetry, thermal analysis;97.1%
In butan-1-ol Kinetics; mixing 0.2 M butoxide and 3.0 M water (pptn.), stay for 240 min; detd. by photocolorimetry, thermal analysis;95.5%
864862-42-0

4-(2,3-dihydro-1H-inden-5-yloxy)phthalonitrile

5593-70-4

titanium (IV) butoxide

2(3),9(10),16(17),23(24)-tetra(2,3-dihydro-1H-inden-5-yloxy)phthalocyaninatotitanium(IV) oxide

Conditions
ConditionsYield
With urea In octanol at 150℃; for 6h;94.1%
5593-70-4

titanium (IV) butoxide

PDES

PDES

18127-33-8

Diaethyl-dibutyloxy-silan

Conditions
ConditionsYield
at 270℃;92%
5593-70-4

titanium (IV) butoxide

PDMS-II

PDMS-II

1591-02-2

dimethyldibutoxysilane

Conditions
ConditionsYield
at 260℃;91%
5593-70-4

titanium (IV) butoxide

PEPS

PEPS

Dibutoxyaethylphenylsilan

Conditions
ConditionsYield
at 240℃;88%
5593-70-4

titanium (IV) butoxide

PDMS-III

PDMS-III

1591-02-2

dimethyldibutoxysilane

Conditions
ConditionsYield
at 245℃;87%
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Consensus Reports

BUTYL TITANATE is eported in EPA TSCA Inventory.

Standards and Recommendations

ACGIH TLV: Animal Carcinogen, Suspected Human Carcinogen

Specification

The IUPAC name of Butyl titanate is butan-1-ol; titanium. With the CAS registry number 5593-70-4, it is also named as Tetrabutoxy titanium. The product's categories are Organic-metal Salt; Catalysts for Organic Synthesis; Classes of Metal Compounds; Homogeneous Catalysts; Synthetic Organic Chemistry; Ti (Titanium) Compounds; Titanium Alkoxides, etc. (Homogeneous Catalysts); Transition Metal Compounds, and the other registry numbers are 104183-13-3; 106206-82-0; 114486-31-6; 118547-86-7; 124760-72-1; 1336-30-7; 153313-64-5; 156138-67-9; 15821-58-6; 159179-54-1; 176679-99-5; 184529-19-9; 188622-64-2; 210407-19-5; 216859-05-1; 250741-36-7; 26198-43-6; 597533-81-8; 59978-00-6; 75659-54-0; 757-47-1. Besides, it is colourless to light yellow viscous liquid, which should be stored in sealed, cool, dark and dry place. In addition, this chemical is stable, but moisture sensitive. It is also incompatible with water, moisture, strong oxidizing agents, strong acids.

The other characteristics of this product can be summarized as: (1)H-Bond Donor: 4; (2)H-Bond Acceptor: 4; (3)Rotatable Bond Count: 8; (4)Exact Mass: 344.240607; (5)MonoIsotopic Mass: 344.240607; (6)Topological Polar Surface Area: 80.9; (7)Heavy Atom Count: 21; (8)Complexity: 82.3; (9)Density: 1.00 g/mL at 20 °C(lit.); (10)Melting point: -55 °C; (11)Boiling point: 310-314 °C; (12)Refractive index: 1.486; (13)Flash point: 78 °C; (14)EINECS: 227-006-8.

Preparation of Butyl titanate: this chemical can be prepared by the reaction of Titanium tetrachloride and Butanol. The Chemical equation is as follows:

Uses of Butyl titanate: this chemical is mainly used as catalyst in ester exchange and condensation reaction. It also can be used as modifier of intensity polyester paint, additive of high-temperature coatings, medical adhesives, cross-linking agent and so on. And it is used as modified adhesives for producing metal and rubber, metal and plastic. Additionally, it also can be used for producing Dibutoxy-dimethyl-silane.



This reaction will occur at temperature of 260 °C. The yield is 91 %.

When you are using this chemical, please be cautious about it as the following: it is flammable. Please keep away from sources of ignition. It is also irritating to eyes, respiratory system and skin. You should wear eye / face protection to avoid contact with skin and eyes. Moreover, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
(1)SMILES:[Ti+2].[Ti+2].CCCC[O-].[O-]CCCC.[O-]CCCC.[O-]CCCC
(2)InChI:InChI=1/4C4H9O.2Ti/c4*1-2-3-4-5;;/h4*2-4H2,1H3;;/q4*-1;2*+2
(3)InChIKey:DLNIVGYQXIWPEV-UHFFFAOYAM
(4)Std. InChI:InChI=1S/4C4H9O.2Ti/c4*1-2-3-4-5;;/h4*2-4H2,1H3;;/q4*-1;2*+2
(5)Std. InChIKey:DLNIVGYQXIWPEV-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 180mg/kg (180mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#01650,
rat LD50 oral 3122mg/kg (3122mg/kg)   "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 1263, 1986.