1,3,5,7,9,11-八异丁基四环[7.3.3.15,11]八硅氧烷-内-3,7-二醇 | 307531-90-4

• 分子结构分类: 有机化合物 - 有机金属化合物 - 有机类金属化合物
• 中文名称: 1,3,5,7,9,11-八异丁基四环[7.3.3.15,11]八硅氧烷-内-3,7-二醇
• 英文名称: 1,3,5,7,9,11-octaisobutyltetracyclo[7.3.3.1^5,11]octasiloxane-endo-3,7-diol
• 英文别名: 1,3,5,7,9,11,13,15-octakis(2-methylpropyl)tetracyclo[9.5.1.1^3,9.1^5,15]octasiloxane-7,13-diol；(i-butyl)₈Si₈O₁₁(OH)₂；octaisobutyl-SO-POSS disilanol；(i-C4H9)8Si8O11(OH)2；(i-Bu)8(Si8O11)(OH)2；1 3 5 7 9 11-Octaisobutyltetracyclo；7,13-dihydroxy-1,3,5,7,9,11,13,15-octakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19-undecaoxa-1,3,5,7,9,11,13,15-octasilatetracyclo[9.5.1.13,9.15,15]nonadecane
• CAS: 307531-90-4
• 化学式: C₃₂H₇₄O₁₃Si₈
• 分子量: 891.616
• InChiKey: ZJILJEYGMBWQKZ-UHFFFAOYSA-N

物化性质

• 熔点：
  85-89 °C(lit.)
• 沸点：
  583.8±33.0 °C(Predicted)
• 密度：
  1.08±0.1 g/cm3(Predicted)
• 稳定性/保质期：
  在常温常压下保持稳定，应避免与强氧化物和水分直接接触。

计算性质

• 辛醇/水分配系数(LogP)：
  7.97
• 重原子数：
  53
• 可旋转键数：
  16
• 环数：
  4.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  142
• 氢给体数：
  2
• 氢受体数：
  13

安全信息

• TSCA：
  No
• 储存条件：
  应将化学品存放在干燥的惰性气体中，并保持容器密封。将其存放于阴凉、干燥处。

SDS

---

Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : 1,3,5,7,9,11-
Octaisobutyltetracyclo[7.3.3.15,11]octasiloxane-
endo-3,7-diol
CAS-No. : 307531-90-4
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

---

Section 2. HAZARDS IDENTIFICATION
Classification of the substance or mixture
Not a hazardous substance or mixture according to Regulation (EC) No. 1272/2008.
This substance is not classified as dangerous according to Directive 67/548/EEC.
Label elements
The product does not need to be labelled in accordance with EC directives or respective national laws.
Other hazards - none

---

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Formula : C32H74O13Si8
Molecular Weight : 891,61 g/mol

---

Section 4. FIRST AID MEASURES
Description of first aid measures
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration.
In case of skin contact
Wash off with soap and plenty of water.
In case of eye contact
Flush eyes with water as a precaution.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water.
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

---

Section 5. FIREFIGHTING MEASURES
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
Carbon oxides, Sulphur oxides, Hydrogen iodide
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
no data available

---

Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, protective equipment and emergency procedures
Avoid dust formation. Avoid breathing vapors, mist or gas.
Environmental precautions
Do not let product enter drains.
Methods and materials for containment and cleaning up
Sweep up and shovel. Keep in suitable, closed containers for disposal.
Reference to other sections
For disposal see section 13.

---

Section 7. HANDLING AND STORAGE
Precautions for safe handling
Provide appropriate exhaust ventilation at places where dust is formed.Normal measures for preventive fire
protection.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Store under inert gas. Moisture sensitive.
Specific end uses
no data available

---

Section 8. EXPOSURE CONTROLS/PERSONAL PROTECTION
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
General industrial hygiene practice.
Personal protective equipment
Eye/face protection
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.
Body Protection
Choose body protection in relation to its type, to the concentration and amount of dangerous
substances, and to the specific work-place., The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
Respiratory protection is not required. Where protection from nuisance levels of dusts are desired,
use type N95 (US) or type P1 (EN 143) dust masks. Use respirators and components tested and
approved under appropriate government standards such as NIOSH (US) or CEN (EU).

---

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Information on basic physical and chemical properties
a) Appearance Form: solid
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing Melting point/range: 85 - 89 °C - lit.
point
f) Initial boiling point and no data available
boiling range
g) Flash point no data available
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 no data available
l) Vapour density no data available
m) Relative density no data available
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

---

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

---

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
no data available
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Potential health effects
Inhalation May be harmful if inhaled. May cause respiratory tract irritation.
Ingestion May be harmful if swallowed.
Skin May be harmful if absorbed through skin. May cause skin irritation.
Eyes May cause 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

---

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

---

Section 13. DISPOSAL CONSIDERATIONS
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company.
Contaminated packaging
Dispose of as unused product.

---

Section 14. TRANSPORT INFORMATION
UN number
ADR/RID: - IMDG: - IATA: -
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA: Not dangerous goods
Transport hazard class(es)
ADR/RID: - IMDG: - IATA: -
Packaging group
ADR/RID: - IMDG: - IATA: -
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
no data available

---

---

SECTION 15 - REGULATORY INFORMATION
N/A

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  1,3,5,7,9,11-八异丁基四环[7.3.3.15,11]八硅氧烷-内-3,7-二醇 、 二甲基苯基硅烷 在 potassium tert-butylate 作用下， 以 四氢呋喃 为溶剂， 反应 24.0h， 以73%的产率得到
  参考文献：
  名称：

  廉价的富含地球的金属催化剂–叔丁醇钾介导的倍半硅氧烷的高效官能化

  摘要：

  由于对倍半硅氧烷化学开发的兴趣迅速增长，我们在此提出了一种新颖的方法，该方法通过使用各种市售的无毒加氢硅烷和频哪醇硼烷通过完全和不完全缩合的POSS硅烷醇的脱氢偶联来合成官能化倍半硅氧烷。特别重要的是，该方法涉及廉价且丰富的叔丁醇钾作为催化剂，并在温和的反应条件下进行。在此过程中不会形成有毒金属残留物或腐蚀性副产物，这使该方法非常方便实用。

  DOI：

  10.1016/j.jcat.2019.08.022

文献信息

• B(C₆F₅)₃-Catalyzed Dehydrocoupling of POSS Silanols with Hydrosilanes: A Metal-Free Strategy for Effecting Functionalization of Silsesquioxanes
  作者：Joanna Kaźmierczak、Dariusz Lewandowski、Grzegorz Hreczycho

  DOI：10.1021/acs.inorgchem.0c01125

  日期：2020.7.6

  We report a highly effective metal-free catalytic procedure for the functionalization of silsesquioxanes via dehydrocoupling of various POSS silanols with hydrosilanes in the presence of commercially available tris(pentafluorophenyl)borane B(C6F5)3. This approach enables the unprecedented one-pot synthesis of valuable silsesquioxane derivatives under mild conditions, with no corrosive byproducts formed

  我们报告了一种高效的无金属催化过程，用于在倍市存在的三（五氟苯基）硼烷B（C 6 F 5）3存在下，将各种POSS硅烷醇与氢硅烷进行脱氢偶联，从而使倍半硅氧烷功能化。这种方法可以在温和的条件下空前的一锅法合成有价值的倍半硅氧烷衍生物，而在此过程中不会形成腐蚀性副产物。
• Synthesis of Functionalized Silsesquioxane Nanomaterials by Rhodium‐Catalyzed Carbene Insertion into Si−H Bonds
  作者：Jake R. Jagannathan、Karina Targos、Annaliese K. Franz

  DOI：10.1002/anie.202110417

  日期：2022.1.3

  Carbene insertion into Si−H bonds of silsesquioxane silanes was accomplished using RhII catalysis and diazo compounds as carbene precursors. Silsesquioxanes with up to eight Si−H bonds were functionalized up to gram-scale. Diazo compounds with a fluorinated octyl group and BODIPY fluorophore were accessed to highlight the utility of diazo chemistry. Further transformations including a cross-coupling

  使用 Rh II催化和重氮化合物作为卡宾前体将卡宾插入到倍半硅氧烷的 Si-H 键中。具有多达八个 Si-H 键的倍半硅氧烷被官能化到克级。访问具有氟化辛基和 BODIPY 荧光团的重氮化合物以突出重氮化学的效用。进一步的转化包括交叉偶联和酯脱保护被证明。
• Highly Efficient Catalytic Route for the Synthesis of Functionalized Silsesquioxanes
  作者：Joanna Kaźmierczak、Krzysztof Kuciński、Grzegorz Hreczycho

  DOI：10.1021/acs.inorgchem.7b01504

  日期：2017.8.7

  present a highly efficient method for the synthesis of functionalized silsesquioxanes mediated by scandium(III) triflate, which opens up the possibility of introducing a wide variety of functional groups into this class of organosilicon compounds under mild conditions with excellent yields. We also investigated the differences in the activity of the Lewis acid (Sc(OTf)3) and the hidden Brønsted acid (TfOH)

  倍半硅氧烷（POSS）最近已成为材料化学许多分支领域中日益引起人们关注的主题。尽管有极大的兴趣，但尚未提出直接金属催化的方法来封闭POSS分子的角落。在这份报告中，我们提出了一种高效的方法来合成由三氟甲磺酸scan（III）介导的功能化倍半硅氧烷，这开辟了在温和条件下以优异的产率将各种官能团引入此类有机硅化合物的可能性。我们还研究了路易斯酸（Sc（OTf）3）以及由三氟甲磺酸原位生成的隐伏布朗斯台德酸（TfOH）作为倍半硅氧烷的功能化催化剂。而且，该解决方案提供了有效的角封端反应和其他官能化以获得倍半硅氧烷衍生物，而倍半硅氧烷衍生物通常不能使用常规方法以高收率，效率和化学选择性来合成。
• Vinyl‐Functionalized Silsesquioxanes and Germasilsesquioxanes
  作者：Magdalena Grzelak、Dawid Frąckowiak、Bogdan Marciniec

  DOI：10.1002/ejic.201700465

  日期：2017.7.25

  derivatives as multifunctional reagents. This study concerns the incompletely condensed silsesquioxanes and germasilsesquioxanes with vinyl-substituted silyl and germyl functional groups, which allow further modification. Furthermore, our experiments have been extended to the synthesis of a new subclass of completely condensed vinylgermasilsesquioxanes. These hybrid building blocks were obtained selectively

  我们在这里报告了一种新的多面体低聚倍半硅氧烷（POSS）衍生物作为多功能试剂合成的有效程序。该研究涉及具有乙烯基取代的甲硅烷基和胚芽官能团的不完全缩合的倍半硅氧烷和胚芽倍半硅氧烷，其可以进一步改性。此外，我们的实验已扩展到完全缩合的乙烯基Germasilsesquioxanes的新子类的合成。这些杂种构建基块是在几个小时内选择性获得的，并以极高的产率分离出来。
• Introduction of Boron Functionalities into Silsesquioxanes: Novel Independent Methodologies
  作者：Joanna Kaźmierczak、Krzysztof Kuciński、Hanna Stachowiak、Grzegorz Hreczycho

  DOI：10.1002/chem.201705898

  日期：2018.2.16

  Owing to their versatile application possibilities, silsesquioxanes (SQs) are of considerable interest for creating hybrid inorganic–organic materials. In this report, two novel and independent strategies for the direct attachment of boron functionalities to silsesquioxanes are presented. Encouraged by our previous work concerning the synthesis of borasiloxanes through the catalyst‐free dehydrogenative

  由于倍半硅氧烷具有广泛的应用可能性，因此对于创建无机-有机杂化材料具有极大的兴趣。在本报告中，提出了将硼官能团直接连接到倍半硅氧烷的两种新颖且独立的策略。受我们先前关于通过无催化剂的硅烷醇和硼烷的脱氢偶联合成硼硅氧烷的工作的鼓舞，我们决定将我们的方法应用于各种硼官能化的倍半硅氧烷的合成。在我们的测试过程中，我们还研究了三氟甲磺酸（的活性，我们以前将其用作获得Si- O- Si和Si- O- Ge部分的出色催化剂。结果，我们还发现了O的一种新颖方法倍半硅氧烷中的Si-OH基与烯丙基硼烷的硼化。两种途径都具有高度的化学选择性，可以有效地在空气气氛和室温下获得Si- O- B部分。