1,3,5,7,9,11,13,15-八环己基并五环八硅氧烷 | 3809-28-7

• 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: 1,3,5,7,9,11,13,15-八环己基并五环八硅氧烷
• 中文别名: 八环己基取代的PSS
• 英文名称: octa-cyclohexyloctasilsesquioxane
• 英文别名: octacyclohexyl-pentacyclo[9.5.1.1^3,9.1^5,15.1^7,13]octasiloxane；Octacyclohexyl-pentacyclo[9.5.1.1^3,9.1^5,15.1^7,13]octasiloxan；octacyclohexylsilsesquioxane；1,3,5,7,9,11,13,15-octacyclohexyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane
• CAS: 3809-28-7
• 化学式: C₄₈H₈₈O₁₂Si₈
• 分子量: 1081.9
• InChiKey: PKECSYKMBXYFAK-UHFFFAOYSA-N

物化性质

• 熔点：
  >350 °C(lit.)
• 稳定性/保质期：
  如果按照规格使用和储存，则不会发生分解，未有已知危险情况。

计算性质

• 辛醇/水分配系数(LogP)：
  14.44
• 重原子数：
  68
• 可旋转键数：
  8
• 环数：
  14.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  111
• 氢给体数：
  0
• 氢受体数：
  12

安全信息

• WGK Germany：
  3

SDS

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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : PSS-Octacyclohexyl substituted
CAS-No. : 3809-28-7
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
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

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Synonyms : 1,3,5,7,9,11,13,15-Octacyclohexylpentacyclooctasiloxane
Octacyclohexyl-POSS®
Formula : C48H88O12Si8 C48H88O12Si8
Molecular Weight : 1.081,89 g/mol

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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

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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, silicon oxides
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
no data available

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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.

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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

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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).

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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: > 350 °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

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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
Avoid moisture.
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
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

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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
Offer surplus and non-recyclable solutions to a licensed disposal company.
Contaminated packaging
Dispose of as unused product.

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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

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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：

  1,3,5,7,9,11,13,15-八环己基并五环八硅氧烷 在 tetrafluoroboric acid dimethyl ether complex 作用下， 以 氘代氯仿 为溶剂， 生成 C₄₈H₈₈F₂O₁₁Si₈
  参考文献：
  名称：

  Controlled cleavage of R8Si8O12 frameworks: a revolutionary new method for manufacturing precursors to hybrid inorganic–organic materials

  摘要：

  立方-八聚体多面体硅倍半氧烷（R8Si8O12）与强酸（HX）反应生成 R8Si8O11X2 框架，该框架是由一个 SiâOâSi 链接的选择性裂解产生的；随后的水解产生了 R8Si8O11(OH)2 框架，该框架是由 R8Si8O12 中一个 SiâOâSi 链接的净水解产生的；这些结果首次证明了现成的 R8Si8O12 框架可用作不完全缩合硅/氧化框架的前体，并对制造基于离散多面体硅氧簇的混合无机材料具有重要意义。

  DOI：

  10.1039/a707061f
• 作为产物：
  描述：

  氢基-POSS 在 palladium on activated charcoal 氢气 作用下， 以 溶剂黄146 、 乙酸乙酯 为溶剂， 200.0 ℃ 、3.45 MPa 条件下， 以93%的产率得到1,3,5,7,9,11,13,15-八环己基并五环八硅氧烷
  参考文献：
  名称：

  New polyhedral oligosilsesquioxanes via the catalytic hydrogenation of aryl-containing silsesquioxanes

  摘要：

  DOI：

  10.1016/0022-328x(89)85041-7

文献信息

• A higher yielding route to octasilsesquioxane cages using tetrabutylammonium fluoride, Part 2: further synthetic advances, mechanistic investigations and X-ray crystal structure studies into the factors that determine cage geometry in the solid state
  作者：Alan R. Bassindale、Huiping Chen、Zhihua Liu、Iain A. MacKinnon、David J. Parker、Peter G. Taylor、Yuxing Yang、Mark E. Light、Peter N. Horton、Michael B. Hursthouse

  DOI：10.1016/j.jorganchem.2004.06.063

  日期：2004.10

  of scarce water provides a higher yielding route to substituted octasilsesquioxane cages. Further cages have now been prepared in good yield using this route and their X-ray crystal structures demonstrate that their cage geometries in the solid state are very similar with the packing constraints of the crystal lattices appearing to have the greatest influence on the geometry of the cage core. The mechanism

  最近报道的三乙氧基硅烷与四丁基氟化铵在稀水存在下的反应为取代的八聚倍半硅氧烷笼子提供了更高的收率。现在已经使用这种方法以高收率制备了更多的笼子，它们的X射线晶体结构表明，它们的笼子在固态下的几何形状非常相似，而晶格的堆积约束似乎对晶格的几何形状影响最大。笼芯。尽管尚未明确证明其排他性，但已研究了反应机理并验证了所提出的笼形成机理。通过仔细选择反应条件，已证明速率和产率的急剧增加。
• The reactions of dialkyl and diarylethoxysilanes with T6 silsesquioxane cages
  作者：Alan R Bassindale、Zhihua Liu、David J Parker、Peter G Taylor、Peter N Horton、Michael B Hursthouse、Mark E Light

  DOI：10.1016/s0022-328x(03)00622-3

  日期：2003.12

  Successful ring-expanding insertion reactions of T-6 silsesquioxane cages using dialkyl and diarylethoxysilanes have been performed to give the first reported mixed T6D1 and T6D2 silsesquioxane cages. The reactions of hexacyclohexylsilsesquioxane (T-6) with dialkyl and diaryldiethoxysilanes give predominantly T6D2 bis-insertion compounds while the reaction of T-6 with dimethylethoxysilane gives one T6D1 mono-insertion product and various T6D2 bis-insertion products as isolable components. Three of the ring-expanded products are chiral and it has been shown from their X-ray crystal structures that the pairs of enantiomers, formed as racemic mixtures, co-crystallise together. As well as comparing these structures with related ones in the literature, the possible mechanism of their formation is discussed. (C) 2003 Elsevier B.V. All rights reserved.
• Crystalline Organosilsesquioxanes^*
  作者：Arthur J. Barry、William H. Daudt、Joseph J. Domicone、John W. Gilkey

  DOI：10.1021/ja01621a025

  日期：1955.8
• New polyhedral oligosilsesquioxanes via the catalytic hydrogenation of aryl-containing silsesquioxanes
  作者：Frank J. Feher、Theodore A. Budzichowski

  DOI：10.1016/0022-328x(89)85041-7

  日期：1989.9
• Controlled cleavage of R8Si8O12 frameworks: a revolutionary new method for manufacturing precursors to hybrid inorganic–organic materials
  作者：Frank J. Feher

  DOI：10.1039/a707061f

  日期：——

  Cube-octameric polyhedral silsesquioxanes (R8Si8O12) react with strong acids (HX) to produce R8Si8O11X2 frameworks resulting from selective cleavage of one Si–O–Si linkage; subsequent hydrolysis affords R8Si8O11(OH)2 frameworks derived from the net hydrolysis of one Si–O–Si linkage in R8Si8O12; these results demonstrate for the first time that readily available R8Si8O12 frameworks can be used as precursors to incompletely condensed Si/O frameworks and have important implications for the manufacture of hybrid inorganic–organic materials based on discrete polyhedral clusters of silicon and oxygen.

  立方-八聚体多面体硅倍半氧烷（R8Si8O12）与强酸（HX）反应生成 R8Si8O11X2 框架，该框架是由一个 SiâOâSi 链接的选择性裂解产生的；随后的水解产生了 R8Si8O11(OH)2 框架，该框架是由 R8Si8O12 中一个 SiâOâSi 链接的净水解产生的；这些结果首次证明了现成的 R8Si8O12 框架可用作不完全缩合硅/氧化框架的前体，并对制造基于离散多面体硅氧簇的混合无机材料具有重要意义。