titanium(IV) tetrabutoxide | 3087-39-6

• 物质功能分类: 有机原料 - 有机金属类化合物 - 有机钛
• 分子结构分类: 有机化合物 - 有机盐 - 有机金属盐
• 英文名称: titanium(IV) tetrabutoxide
• 英文别名: titanium(IV) tert-butoxide；tetrabutyl titanate；titanium tert-butoxide；tetra(tert-butoxy)titanium；tetra-tert-butyl orthotitanate；titanium (IV) t-butoxide；titanium tetratbutoxide；tert-butyl titanate；Titanum tetra t-butoxide；2-methylpropan-2-olate;titanium(4+)
• CAS: 3087-39-6
• 化学式: C₁₆H₃₆O₄Ti
• 分子量: 340.339
• InChiKey: GRWPYGBKJYICOO-UHFFFAOYSA-N

物化性质

• 沸点：
  70 °C (2 mmHg)
• 密度：
  0.881 g/mL at 25 °C(lit.)
• 闪点：
  47°C
• LogP：
  2.84 at 25℃
• 稳定性/保质期：

  遵照规定使用和储存，则不会分解。

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  21
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  92.2
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S16,S26,S36
• 危险类别码：
  R10
• WGK Germany：
  3
• 海关编码：
  2931900090
• 危险品运输编号：
  UN 1993 3
• 储存条件：
  存放于阴凉干燥处

SDS

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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : Titanium(IV) tert-butoxide
CAS-No. : 3087-39-6
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

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Section 2. HAZARDS IDENTIFICATION
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008 [EU-GHS/CLP]
Flammable liquids (Category 3)
Skin irritation (Category 2)
Eye irritation (Category 2)
Specific target organ toxicity - single exposure (Category 3)
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Flammable. Irritating to eyes, respiratory system and skin.
Label elements
Labelling according Regulation (EC) No 1272/2008 [CLP]
Pictogram
Signal word Warning
Hazard statement(s)
H226 Flammable liquid and vapour.
H315 Causes skin irritation.
H319 Causes serious eye irritation.
H335 May cause respiratory irritation.
Precautionary statement(s)
P261 Avoid breathing dust/ fume/ gas/ mist/ vapours/ spray.
P305 + P351 + P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove
contact lenses, if present and easy to do. Continue rinsing.
Supplemental Hazard none
Statements
According to European Directive 67/548/EEC as amended.
Hazard symbol(s)
R-phrase(s)
R10 Flammable.
R36/37/38 Irritating to eyes, respiratory system and skin.
S-phrase(s)
S16 Keep away from sources of ignition - No smoking.
S26 In case of contact with eyes, rinse immediately with plenty of water and
seek medical advice.
S36 Wear suitable protective clothing.
Other hazards - none

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Formula : Ti[OC(CH3)3]4
Molecular Weight : 340,32 g/mol
Component Concentration
Titanium(4+) 2-methylpropan-2-olate
CAS-No. 3087-39-6 -
EC-No. 221-412-9

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Section 4. FIRST AID MEASURES
Description of first aid measures
General advice
Consult a physician. Show this safety data sheet to the doctor in attendance.
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
In case of skin contact
Wash off with soap and plenty of water. Consult a physician.
In case of eye contact
Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.
If swallowed
Do NOT induce vomiting. Never give anything by mouth to an unconscious person. Rinse mouth with
water. Consult a physician.
Most important symptoms and effects, both acute and delayed
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.
Indication of any immediate medical attention and special treatment needed
no data available

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Section 5. FIREFIGHTING MEASURES
Extinguishing media
Suitable extinguishing media
For small (incipient) fires, use media such as "alcohol" foam, dry chemical, or carbon dioxide. For large
fires, apply water from as far as possible. Use very large quantities (flooding) of water applied as a mist or
spray; solid streams of water may be ineffective. Cool all affected containers with flooding quantities of
water.
Special hazards arising from the substance or mixture
Carbon oxides, Titanium/titanium oxides
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
Use water spray to cool unopened containers.

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Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, protective equipment and emergency procedures
Use personal protective equipment. Avoid breathing vapors, mist or gas. Ensure adequate ventilation.
Remove all sources of ignition. Evacuate personnel to safe areas. Beware of vapours accumulating to
form explosive concentrations. Vapours can accumulate in low areas.
Environmental precautions
Prevent further leakage or spillage if safe to do so. Do not let product enter drains.
Methods and materials for containment and cleaning up
Contain spillage, and then collect with an electrically protected vacuum cleaner or by wet-brushing and
place in container for disposal according to local regulations (see section 13).
Reference to other sections
For disposal see section 13.

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Section 7. HANDLING AND STORAGE
Precautions for safe handling
Avoid contact with skin and eyes. Avoid inhalation of vapour or mist.
Keep away from sources of ignition - No smoking.Take measures to prevent the build up of electrostatic
charge.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place. Containers which are
opened must be carefully resealed and kept upright to prevent leakage.
Exposure to moisture. Store under inert gas.
Specific end uses
no data available

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Section 8. EXPOSURE CONTROLS/PERSONAL PROTECTION
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
at the end of workday.
Personal protective equipment
Eye/face protection
Face shield and safety glasses Use equipment for eye protection tested and approved under
appropriate government standards such as NIOSH (US) or EN 166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Immersion protection
Material: Nitrile rubber
Minimum layer thickness: 0,4 mm
Break through time: > 480 min
Material tested:Camatril® ( Z677442, Size M)
Splash protection
Material: Nitrile rubber
Minimum layer thickness: 0,4 mm
Break through time: > 30 min
Material tested:Camatril® ( Z677442, Size M)
data source: KCL GmbH, D-36124 Eichenzell, phone [phone], test method: EN374
If used in solution, or mixed with other substances, and under conditions which differ from EN 374,
contact the supplier of the CE approved gloves. This recommendation is advisory only and must
be evaluated by an Industrial Hygienist familiar with the specific situation of anticipated use by our
customers. It should not be construed as offering an approval for any specific use scenario.
Body Protection
impervious clothing, Flame retardant antistatic protective clothing, The type of protective
equipment must be selected according to the concentration and amount of the dangerous
substance at the specific workplace.
Respiratory protection
Where risk assessment shows air-purifying respirators are appropriate use a full-face respirator
with multi-purpose combination (US) or type ABEK (EN 14387) respirator cartridges as a backup
to engineering controls. If the respirator is the sole means of protection, use a full-face supplied air
respirator. Use respirators and components tested and approved under appropriate government
standards such as NIOSH (US) or CEN (EU).

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Information on basic physical and chemical properties
a) Appearance Form: liquid
Colour: colourless
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing no data available
point
f) Initial boiling point and 160 - 165 °C at 20 hPa
boiling range
g) Flash point 47,2 °C - closed cup
h) Evaporation rate no data available
i) Flammability (solid, gas) no data available
j) Upper/lower no data available
flammability or
explosive limits
k) Vapour pressure 43,00 hPa at 136 °C
l) Vapour density no data available
m) Relative density 0,881 g/mL at 25 °C
n) Water solubility no data available
o) Partition coefficient: n- no data available
octanol/water
p) Autoignition no data available
temperature
q) Decomposition no data available
temperature
r) Viscosity no data available
s) Explosive properties no data available
t) Oxidizing properties no data available
Other safety information
no data available

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Section 10. STABILITY AND REACTIVITY
Reactivity
no data available
Chemical stability
no data available
Possibility of hazardous reactions
no data available
Conditions to avoid
Heat, flames and sparks.
Incompatible materials
Strong oxidizing agents
Hazardous decomposition products
Other decomposition products - no data available

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Section 11. TOXICOLOGICAL INFORMATION
Information on toxicological effects
Acute toxicity
no data available
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
no data available
Respiratory or skin sensitization
no data available
Germ cell mutagenicity
no data available
Carcinogenicity
IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
no data available
Specific target organ toxicity - single exposure
Inhalation - May cause respiratory irritation.
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Potential health effects
Inhalation
May be harmful if inhaled. Causes respiratory tract irritation.
Ingestion May be harmful if swallowed.
Skin May be harmful if absorbed through skin. Causes skin irritation.
Eyes Causes serious eye irritation.
Signs and Symptoms of Exposure
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.
Additional Information
RTECS: Not available

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Section 12. ECOLOGICAL INFORMATION
Toxicity
no data available
Persistence and degradability
no data available
Bioaccumulative potential
no data available
Mobility in soil
no data available
Results of PBT and vPvB assessment
no data available
Other adverse effects
no data available

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Section 13. DISPOSAL CONSIDERATIONS
Waste treatment methods
Product
Burn in a chemical incinerator equipped with an afterburner and scrubber but exert extra care in igniting
as this material is highly flammable. Offer surplus and non-recyclable solutions to a licensed disposal
company. Contact a licensed professional waste disposal service to dispose of this material.
Contaminated packaging
Dispose of as unused product.

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Section 14. TRANSPORT INFORMATION
UN number
ADR/RID: 1993 IMDG: 1993 IATA: 1993
UN proper shipping name
ADR/RID: FLAMMABLE LIQUID, N.O.S. (Titanium(4+) 2-methylpropan-2-olate)
IMDG: FLAMMABLE LIQUID, N.O.S. (Titanium(4+) 2-methylpropan-2-olate)
IATA: Flammable liquid, n.o.s. (Titanium(4+) 2-methylpropan-2-olate)
Transport hazard class(es)
ADR/RID: 3 IMDG: 3 IATA: 3
Packaging group
ADR/RID: III IMDG: III IATA: III
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
no data available

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SECTION 15 - REGULATORY INFORMATION
N/A

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  titanium(IV) tetrabutoxide 在 PVP 作用下， 以 乙醇 、 溶剂黄146 为溶剂， 反应 8.0h， 生成 titanium(IV) oxide
  参考文献：
  名称：

  基于固溶体Zr0.2Ti0.8O2纳米纤维的高灵敏度湿度传感器

  摘要：

  Zr x Ti 1-x O 2 (x = 0.0-0.5) 纳米纤维是通过静电纺丝工艺合成的。通过XRD、SEM、BET和XPS测试研究了锆掺入对结构、相组成、晶格参数、形貌、比表面积和表面状态的影响。还详细地进行了湿度传感性能。可以得出结论，在Ti位取代Zr对相结构有显着影响：Zr 4+离子掺杂抑制锐钛矿-金红石相变；Zr 4+离子成功掺入TiO 2晶格通过置换模式导致形成具有锐钛矿结构的固溶体 Zr x Ti 1-x O 2 (x = 0.1-0.2)；当Zr 4+离子饱和时，过量的Zr 4+离子形成Ti 2 ZrO 6和ZrTiO 4新相（标称x≥0.3）；随着Zr 4+离子掺入，晶格参数和单元体积增加。固溶体Zr 0.2 Ti 0.8 O 2纳米纤维在x≤0.2的样品中具有最高的Ti 3+丰度，伴随着最高的氧空位。此外，固溶体 Zr0.2 Ti 0.8 O 2纳米纤维表现出最佳的湿度传感特性：在

  DOI：

  10.1016/j.jallcom.2021.161958
• 作为产物：
  描述：

  二氯二茂钛 、 lithium tetra-tert-butoxytitanate 以 四氢呋喃 为溶剂， 以82%的产率得到titanium(IV) tetrabutoxide
  参考文献：
  名称：

  Vyshinskaya; Korneva; Kulikova, Russian Journal of General Chemistry, 2000, vol. 70, # 8, p. 1281 - 1283

  摘要：

  DOI：
• 作为试剂：
  描述：

  特普 、 2-十二烷醇 在 titanium(IV) tetrabutoxide 、 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 18.0h， 以49%的产率得到2-dodecyldiethyl phosphate
  参考文献：
  名称：

  Catalytic Lewis acid phosphorylation with pyrophosphates

  摘要：

  We report a method for the Lewis acid catalyzed phosphorylation of alcohols with pyrophosphates. Ti((OBu)-Bu-t)(4) was found to be the most effective catalyst in the phosphorylation of both primary and secondary alcohols with tetrabenzylpyrophosphate, providing conversions between 54% and >98% and isolated yields between 50% and 97%. Other pyrophosphates with orthogonal protecting groups were synthesized and screened to validate the generality of the approach. This study will describe how benzyl, methyl, ethyl, allyl, and o-nitrobenzyl pyrophosphates are all effective phosphorylating agents under Lewis acid catalysis. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2012.08.070

文献信息

• Titanium(IV) tert-Butoxide-tert-Butyl Hydroperoxide System as Oxidant for C-H Bonds in Hydrocarbons and Oxygen-containing Compounds
  作者：L. P. Stepovik、M. V. Gulenova、I. M. Martynova

  DOI：10.1007/s11176-005-0262-6

  日期：2005.4

  The system Ti(IV) tetra-tert-butoxide-tert-butyl hydroperoxide in mild conditions (20°C) oxidizes C-H bonds of methyl (toluene), methylene (hexane, ethylbenzene, benzyl ethyl ether), and methine (1, 1-diphenylethane, triphenylmethane) groups. The role of oxidant is played by the oxygen generated by the system. The process involves free radicals and produces hydroperoxides and Ti(IV) peroxides. The latter decompose both with preservation and decomposition of the hydrocarbon skeleton.

  在温和条件下（20°C），系统四叔丁氧基钛（IV）-叔丁基过氧化氢能够氧化甲基（甲苯）、次甲基（己烷、乙苯、苄基乙醚）和甲川基（1,1-二苯乙烷、三苯甲烷）的C-H键。氧化作用由系统产生的氧气承担。该过程涉及自由基反应，并生成过氧化氢和四价钛过氧化物。这些过氧化物在保留或分解碳氢骨架的过程中发生分解。
• Dithiocarbamate Complexes of Ti(IV) Alkoxides: Synthesis, Characterization, and Electrochemistry
  作者：Alberto Donzelli、Pierre G. Potvin

  DOI：10.1021/ic802394a

  日期：2009.5.4

  those from the free ligands, as well as reduction peaks in the −1.9 to −2.2 V range vs Ag/AgCl assigned to TiIV/III couples, and second reductions in some cases. The corresponding diisopropoxy-bis(dithiocarbamato) analogues were not isolable and slowly transformed to the more stable tris species. Indeed, these were shown to be in slow equilibrium.

  制备了五个二硫代氨基甲酸酯配体的异丙氧基-和叔丁氧基-三（二硫代氨基甲酸酯）钛（IV）配合物，并通过LDI-MS，1 H NMR，13 C NMR和元素分析以及两个实施例的晶体学测定对其进行了表征。两者均显示出强烈的π-配位的烷氧基和两个单独的二硫代氨基甲酸酯配位环境，它们在溶液中处于快速交换状态。CH 2 Cl 2中的循环伏安法显示，与Ag / AgCl相比，在+1.2和+1.6 V之间存在不可逆但可重现的氧化峰，大约是游离配体的1 V正峰，以及在-1.9至-2.2 V范围内的还原峰vs分配给Ti IV / III的Ag / AgCl夫妇和某些情况下的第二次减价。相应的二异丙氧基双（二硫代氨基甲酸酯）类似物不可分离，并缓慢转化为更稳定的tris物种。实际上，已证明它们处于缓慢的平衡状态。
• [EN] USE OF DDX3 INHIBITORS AS ANTIPROLIFERATIVE AGENTS<br/>[FR] UTILISATION D'INHIBITEURS DE DDX3 EN TANT QU'AGENTS ANTIPROLIFÉRATIFS
  申请人：AZIENDA OSPEDALIERA UNIV SENESE

  公开号：WO2017162834A1

  公开（公告）日：2017-09-28

  The present invention refers to compounds of formula I or II endowed with DDX3 inhibitory activity, relative pharmaceutical compositions and their use as antihyperproliferative agents. (I) or (II)

  这项发明涉及具有DDX3抑制活性的I或II式化合物，相关的药物组合物以及它们作为抗高增殖剂的用途。(I)或(II)
• Ti ^IV Complexes of Redox‐Active Schiff Bases
  作者：Alberto Donzelli、Pierre G. Potvin

  DOI：10.1002/ejic.201100870

  日期：2012.2

  species, one of which was an unusual dinuclear complex in which the ligands had dimerized through S–S interactions and formed amino linkages in an unexpected redox exchange. In all cases, cyclic voltammetry in CH2Cl2 showed irreversible oxidations at +1.2–1.4 V vs. Ag/AgCl. 2-Propanol induced a cathodic shift of the first oxidation potentials without apparent decomposition.

  异丙氧基-和叔丁氧基-(salicylideneamino-2-thiophenolato) 钛 (IV) 配合物由七种不同的水杨醛制备和表征。两个例子，二异丙氧基（4'-甲氧基水杨基氨基-2-硫酚基）钛（IV）和二叔丁氧基（水杨基-2-硫酚基）钛（IV），也用晶体学表征。其他三个例子结晶为 L2Ti 物质，其中一个是不寻常的双核复合物，其中配体通过 S-S 相互作用二聚化，并在意想不到的氧化还原交换中形成氨基键。在所有情况下，CH2Cl2 href=https://www.molaid.com/MS_3163 target="_blank">L2 中的循环伏安法在 +1.2–1.4 V 与 Ag/AgCl 相比显示出不可逆的氧化。2-丙醇在没有明显分解的情况下引起第一氧化电位的阴极位移。
• Synthesis and characterization of dimetallacalix[8]arene complexes
  作者：Gretchen E. Hofmeister、Eugenio Alvarado、Julie A. Leary、Dong I. Yoon、Steven F. Pedersen

  DOI：10.1021/ja00180a028

  日期：1990.11

  The one-pot synthesis of a variety of [4-tert-butylcalix [8] arene (MOR) 2 ] − [M' or R'NH 3 ] + (M=Ti, Zr, V, Sn; M'=Li, Na, K) complexes is described. The 1 H NMR spectra of these compounds possess several interesting features, including upfield shifts of α or β protons on the alkoxide ligand and a phenol hydroxyl resonance. The upfield shift is due to shielding of the alkoxide ligand by the aryl

  一锅法合成多种[4-叔丁基杯[8]芳烃(MOR) 2 ] − [M'或R'NH 3 ] + (M=Ti, Zr, V, Sn; M'=Li , Na, K) 络合物进行了描述。这些化合物的 1 H NMR 光谱具有几个有趣的特征，包括醇盐配体上 α 或 β 质子的高场位移和苯酚羟基共振。上场位移是由于杯芳烃大环的芳环屏蔽了醇盐配体。配体位于空腔中，空腔由大环的三个芳环组成。快速原子轰击质谱 (FABMS) 和串联质谱已被用于获取分子离子信息以及从这些复合物中识别碎片离子