[ CAS No. 3388-04-3 ] {[proInfo.proName]}

Name: 3388-04-3|Trimethoxy[2-(7-oxabicyclo[4.1.0]hept-3-yl)ethyl]silane|97%
Brand: Ambeed
SKU: A944606
Rating: 94 (32 reviews)

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Cat. No.: {[proInfo.prAm]}

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Structure of 3388-04-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 3388-04-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 3388-04-3 ]

SDS Specification

Alternatived Products of [ 3388-04-3 ]

Product Details of [ 3388-04-3 ]

CAS No. :	3388-04-3	MDL No. :	MFCD00014485
Formula :	C₁₁H₂₂O₄Si	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DQZNLOXENNXVAD-UHFFFAOYSA-N
M.W :	246.38	Pubchem ID :	18819
Synonyms :

Calculated chemistry of [ 3388-04-3 ]

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.97
TPSA :	40.22 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.17
Log Po/w (XLOGP3) :	1.88
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	0.08
Log Po/w (SILICOS-IT) :	0.46
Consensus Log Po/w :	1.48

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.16
Solubility :	1.72 mg/ml ; 0.00698 mol/l
Class :	Soluble
Log S (Ali) :	-2.35
Solubility :	1.11 mg/ml ; 0.0045 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.89
Solubility :	3.16 mg/ml ; 0.0128 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.67

Safety of [ 3388-04-3 ]

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P261-P273-P280-P308+P313-P333+P313	UN#:	2810
Hazard Statements:	H317-H341-H350-H412	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 3388-04-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 3388-04-3 ]

[ 3388-04-3 ] Synthesis Path-Downstream 1~19

1
[ 4435-57-8 ]
[ 3388-04-3 ]
2-[(3,4-epoxycyclohexyl)ethyl]-3-ethylsilatrane [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
88.7%	With potassium hydroxide In toluene for 2h; Heating;

Reference： [1]Verma, Shailesh C.; Nasim; Venkataramani [Phosphorus, Sulfur and Silicon and the Related Elements, 2001, vol. 173, p. 67 - 81]

2
[ 122-20-3 ]
[ 3388-04-3 ]
2-[(3,4-epoxycyclohexyl)ethyl]-3,7,10-trimethylsilatrane [ No CAS ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,2002,vol. 41,p. 608 - 613

3
[ 102-71-6 ]
[ 3388-04-3 ]
2-[(3,4-epoxycyclohexyl)ethyl]silatrane [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
90%	With potassium hydroxide In benzene for 2h; Heating;

Reference： [1]Verma, Shailesh C.; Nasim [Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2002, vol. 41, # 3, p. 608 - 613]

4
[ 100-42-5 ]
[ 3388-04-3 ]
polymer, M_w/M_n = 1.61; monomer(s): styrene; 2-(3,4-epoxycyclohexyl)ethyltrimethoxysilane [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With bis(cyclopentadienyl)titanium (III) chloride In 1,4-dioxane at 90℃;
	With bis(cyclopentadienyl)titanium (III) chloride In 1,4-dioxane at 90℃;

Reference： [1]Asandei, Alexandru D.; Moran, Isaac W. [Journal of the American Chemical Society, 2004, vol. 126, # 49, p. 15932 - 15933]
[2]Asandei, Alexandru D.; Moran, Isaac W. [Journal of the American Chemical Society, 2004, vol. 126, # 49, p. 15932 - 15933]

5
[ 106-86-5 ]
γ-methacryloxypropyltrichlorosilane [ No CAS ]
[ 2487-90-3 ]
[ 3388-04-3 ]

Yield	Reaction Conditions	Operation in experiment
90%	chloroplatinic acid;	EXAMPLE D The apparatus of Example B was charged with 148.8 g (1.2 mol) of 1-vinyl-3,4-epoxycyclohexane, 1.3 g of a carboxylic acid promoter, and 0.15 ml of 10% chloroplatinic acid catalyst solution. The flask contents were heated to 89 C. and dropwise addition of 122.8 g [1.0 mol) of trimethoxysilane was begun. The reaction temperature was controlled at 90-95 C. with an ice bath. Reaction was maintained at that temperature for half an hour after completion of addition, which took 18 minutes. Analysis by gas chromatography showed a yield of 90% of 2-(3,4-epoxycyclohexyl)ethyltrimethoxysilane. This example demonstrates a standard preparation of 2-(3,4-epoxycyclohexyl)ethyltrimethoxysilane using commercial chloroplatinic acid.

Reference： [1]Patent: US5347027,1994,A

Yield	Reaction Conditions	Operation in experiment
99.2%		4 EXAMPLE 4 At the end of the period, it was revealed by gas chromatography analysis that the desired 4-(2-trimethoxysilylethyl)cyclohexene-1-oxide had been obtained at a yield of 99.2% (on a trimethoxysilane basis) and that a yield ratio by weight of the desired product to the internally sililated product was 99.7:0.3
99.9%		4 EXAMPLE 4 By simple distillation of the reaction mixture, 4-(2-trimethoxysilylethyl)cyclohexene-1-oxide of a purity of 99.9% was obtained.

7
(tris(3-phenylpyrazol-1-yl)hydroborate)Cd(acetate) * toluene [ No CAS ]
[ 3388-04-3 ]
hydrotris(3-phenylpyrazol-1-yl)borato(acetato)((2-(3,4-epoxycyclohexyl)ethyl)trimethoxysilane)cadmium(II) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In dichloromethane-d2 not isolated, detected by (113)Cd NMR spectroscopy;

Reference： [1]Darensbourg, Donald J.; Billodeaux, Damon R.; Perez, Lisa M. [Organometallics, 2004, vol. 23, # 22, p. 5286 - 5290]

8
[ 947-42-2 ]
[ 3388-04-3 ]
C₅₃H₇₄O₁₂Si₅ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With barium hydroxide monohydrate

Reference： [1]Yang, Seungcheol; Kwak, Seung-Yeon; Jin, Jungho; Kim, Joon-Soo; Choi, Yongwon; Paik, Kyung-Wook; Bae, Byeong-Soo [Journal of Materials Chemistry, 2012, vol. 22, # 18, p. 8874 - 8880]

9
[ 17455-13-9 ]
[ 120-80-9 ]
[ 3388-04-3 ]
potassium [18-crown-6] bis(catecholato)(2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl)silicate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
85%	With potassium methanolate In methanol at 20℃; for 3h; Inert atmosphere;

Reference： [1]Corcé, Vincent; Chamoreau, Lise-Marie; Derat, Etienne; Goddard, Jean-Philippe; Ollivier, Cyril; Fensterbank, Louis [Angewandte Chemie - International Edition, 2015, vol. 54, # 39, p. 11414 - 11418][Angew. Chem., 2015, vol. 127, # 39, p. 11576 - 11580,5]

10
[ 110-91-8 ]
[ 3388-04-3 ]
2-morpholino-4-(2-trimethoxysilylethyl)cyclohexan-1-ol [ No CAS ]
2-morpholino-5-(2-trimethoxysilylethyl)cyclohexan-1-ol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With lanthanum(lll) triflate at 110℃; for 2h; Inert atmosphere;	1 Hydroxysilane HS-1: 2-morpholino-4(5)-(2-trimethoxysilylethyl)cyclohexan-1-ol (0176) In a round-bottom flask, 32.85 g (133.33 mmol) of β-(3,4-epoxycyclohexyl)-ethyltrimethoxysilane (Silquest A-186 from Momentive), 15.34 g (176.08 mmol) of anhydrous morpholine and 0.10 g of lanthanum(III) triflate were stirred at 110° C. under a nitrogen atmosphere over the course of 2 h until no further reaction progress was found by means of gas chromatography. The crude product was aftertreated at 80° C. and about 1 mbar over the course of 30 minutes. A liquid product having a theoretical OH equivalent weight of 333.5 g was obtained. (0177) After the preparation, the product had a purity of 98% to 99% by weight (determined by means of gas chromatography). After storage with exclusion of moisture at room temperature for 3 months, the purity was unchanged.

Reference： [1]Current Patent Assignee: SIKA AG - US2016/102110, 2016, A1 Location in patent: Paragraph 0176-0177

11
[ 2494-89-5 ]
[ 3388-04-3 ]
C₁₉H₃₃NO₁₀S₂Si [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With formic acid at 80℃; for 2h;	2 Example 2 Weighed 3.0g the (β-ethyl sulfonyl sulfate) aniline, added to 50g in dimethyl sulfoxide, the stirred and dissolved. (β-ethyl sulfonyl sulfate) aniline was completely dissolved into 100 ml in three-port flask, temperature, began to elevate to reach 80 °C, added to above was 2.0g silane coupling agent γ-(2, 3-glycidoxy) propyl trimethoxy silane and 0.5 ml formic acid. For (β- ethyl sulfone sulfate) aniline excess of 25%. After 2h of the reaction, it gave the reaction product of aniline.

Reference： [1]Current Patent Assignee: ZHEJIANG SCI-TECH UNIVERSITY - CN103483369, 2016, B Location in patent: Paragraph 0057; 0058; 0059; 0060; 0061

12
[ 106-86-5 ]
[ 2487-90-3 ]
[ 3388-04-3 ]

Reference： [1]Angewandte Chemie - International Edition,2016,vol. 55,p. 12295 - 12299
Angew. Chem.,2016,vol. 128,p. 12483 - 12487,5
[2]ChemCatChem,2019,vol. 11,p. 2843 - 2854

13
3-[N-(3-methoxypropyl)amino]propyltrimethoxysilane [ No CAS ]
[ 3388-04-3 ]
3,3-dimethoxy-7-(3-methoxypropyl)-10-(2-trimethoxysilylethyl)-2-oxa-7-aza-3-sila-bicyclo[6,4,0]dodecane [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
70.4%	With zinc(II) chloride In acetonitrile at 80℃; for 3h; Inert atmosphere; High pressure; Autoclave;	31 3,3-Dimethoxy-7- (3-methoxypropyl) -10- (2-trimethoxysilylethyl) -2-oxa- 4,0] dodecane (0.04 mol) of 3- [N- (3-methoxypropyl) amino] propyltrimethoxysilane, 2- (3,4-epoxycyclohexyl) 11.8 g (0.5 mol) of ethyltrimethoxysilane, 0.6 g (4 mmol) of zinc chloride and 10 mL of acetonitrile were charged to prepare a mixed solution, and the mixed solution was reacted at 80 for 3 hours.The mixed solution was taken out into a round bottom flask anddistilled at 220 to 5 ° C under a reduced pressure of4.5 × 10-3Torr to obtain 3,3-dimethoxy-7- (3-methoxypropyl) -10- Silyl-bicyclo [6,4,0] dodecane (yield 70.4%).300MHz 1H magnetic resonance analysis of the obtained product,

Reference： [1]Current Patent Assignee: JSI SILICONE - KR2017/67690, 2017, A Location in patent: Paragraph 0110-0111

14
[ 124-38-9 ]
[ 3388-04-3 ]
C₁₂H₂₂O₆Si [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
77%	With tetrabutylammomium bromide In neat (no solvent) at 100℃; for 18h; chemoselective reaction;

Reference： [1]Sinha, Indranil; Lee, Yuseop; Bae, Choongman; Tussupbayev, Samat; Lee, Yujin; Seo, Min-Seob; Kim, Jin; Baik, Mu-Hyun; Lee, Yunho; Kim, Hyunwoo [Catalysis science and technology, 2017, vol. 7, # 19, p. 4375 - 4387]

15
[ 124-38-9 ]
[ 3388-04-3 ]
C₁₂H₂₂O₆Si [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
85%	With C₂₁H₁₂Cl₆NO₄V; tetrabutylammomium bromide In neat (no solvent) at 85℃; for 18h;

Reference： [1]Miceli, Claudia; Rintjema, Jeroen; Martin, Eddy; Escudero-Adán, Eduardo C.; Zonta, Cristiano; Licini, Giulia; Kleij, Arjan W. [ACS Catalysis, 2017, vol. 7, # 4, p. 2367 - 2373]

16
[ 17832-28-9 ]
[ 3388-04-3 ]
C₂₆H₄₆O₇Si [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
93.9%	at 110 - 125℃; for 5.5h;	2 Example 2:Synthesis of KBM303 + HBVE (VE-303B) 2- (3,4-Epoxycyclohexyl) ethyltrimethoxysilane (Shin-Etsu Chemical KBM 303; 49.3 g) and HBVE (83.6 g) are mixed in a four-necked flask at 110 ° -125 ° C. and 200 mmHg. The mixture was stirred for 5.5 hours while distilling off the by-product methanol. Then, vacuum pumping was performed at 125 to 140 ° C. for 7.5 hours to remove remaining HBVE. The observation results of the 1 H-NMR signal of the product and the measurement results of LC-MS are as follows, and it was confirmed that the desired compound (VE-303B) was obtained.(Yield: 9 3.9%).

Reference： [1]Current Patent Assignee: KYORITSU CHEMICAL & CO.,LTD. - JP2019/11296, 2019, A Location in patent: Paragraph 0036

17
[ 3388-04-3 ]
C₆₄H₁₀₄O₂₂Si₈^(4-)*4Na⁽¹⁺⁾ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
0.85 g	With water; sodium hydroxide In isopropyl alcohol for 8h; Inert atmosphere; Reflux;	1A Example 1A: Synthesis of Compound (0A-1) Into a 100 mL three-necked flask equipped with a nitrogen gas introduction tube and a reflux tube, 6.0 g of 3,4-epoxycyclohexylethyltrimethoxydecane, 0.64 g of sodium hydroxide, 0.50 g of water, and 24 mL of isopropyl alcohol were refluxed. 8 hours. After the completion of the reaction, the supernatant liquid was removed, and a crude purified product of the compound (0A-1) was obtained by fractionation of GPC, followed by recrystallization in toluene, whereby 0.85 g of a white crystal of compound (0A-1) was obtained.

Reference： [1]Current Patent Assignee: JSR CORPORATION - TWI647234, 2019, B Location in patent: Paragraph 0017; 0018

18
C₂₀H₃₇N₃O₈ [ No CAS ]
[ 3388-04-3 ]
C₃₁H₅₉N₃O₁₂Si [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	at 40 - 50℃; for 2h; Inert atmosphere;	1 Example 1 246.38 g (1 mol) of 2-(3,4-epoxycyclohexyl)ethyltrimethoxysilane was added dropwise to the constant pressure dropping funnel, and the mixture was slowly added dropwise to the above reaction system, and the mixture was dripped for 1 hour. When the dropwise addition, the temperature of the reaction system is controlled below 40 ° C. After the completion of the dropwise addition, the reaction is kept at 50 ° C for 2 h. The epoxy value in the reaction system was determined by the hydrochloric acid-acetone method to be 2.9 mmol/kg resin, indicating that the conversion of the epoxy group reached 99.8%. Stirring was stopped and the temperature was lowered to room temperature to obtain a siloxane-modified aspartic acid ester 1. Store in a dry N2 seal.

Reference： [1]Current Patent Assignee: WANHUA CHEMICAL GROUP CO LTD - CN109467571, 2019, A Location in patent: Paragraph 0058; 0060;0061; 0062; 0064; 0068; 0069

19
[ 79-10-7 ]
[ 3388-04-3 ]
C₁₅H₂₈O₆Si [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With 4-methoxy-phenol; triethylamine at 80 - 110℃; for 8h;	3 [Synthesis Example 3] 275g of coupling agent KH-560 (3-(2,3-glycidoxy)propyltrimethoxysilane),0.1g polymerization inhibitor BHT,Add it to a 1L round-bottom glass flask equipped with a reflux condenser and a mechanical stirring paddle and stir well.The flask was placed in an oil bath and slowly heated to 80°C.In addition, 100 g of methacrylic acid and 4 g of catalyst tetraethylammonium bromide were added to the dropper and mixed uniformly. When the temperature of the liquid in the glass flask rose to 80°C, the mixture of methacrylic acid and catalyst tetraethylammonium bromide was added dropwise,The dripping speed was controlled, and the dripping was completed within 1 h. Then gradually increase the temperature to 110°C,Keep the temperature of the mixture in the glass flask at 110±2 and continue the reaction for 6h,The reaction was stopped, the unreacted raw materials were removed by rotary evaporation, and a silane coupling agent containing hydroxyl group, methacryloyloxy group and trimethoxy group was obtained.

Reference： [1]Current Patent Assignee: SUZHOU HOWBOND NEW MAT - CN113968879, 2022, A Location in patent: Paragraph 0038

Same Skeleton Products

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Historical Records

Related Functional Groups of
[ 3388-04-3 ]

Organosilicon

[ 10217-34-2 ]

(2-(7-Oxabicyclo[4.1.0]heptan-3-yl)ethyl)triethoxysilane

Similarity: 0.93

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Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
{[ item.p_purity ]}	{[ item.pr_size ]}	{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]}	{[ getRatePrice(item.pr_usd, 1,1) ]}	Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]}	{[ item.pr_usastock ]}	Inquiry -	{[ item.pr_chinastock ]}	Inquiry -

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 3388-04-3 ] {[proInfo.proName]}

Quality Control of [ 3388-04-3 ]

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Product Details of [ 3388-04-3 ]

Calculated chemistry of [ 3388-04-3 ]

Physicochemical Properties

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Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

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Application In Synthesis of [ 3388-04-3 ]

[ 3388-04-3 ] Synthesis Path-Downstream 1~19

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Organosilicon

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[ 3388-04-3 ]