1,3-二甲氧基-4-叔丁基杯芳烃 | 122406-45-5

• 物质功能分类: 化学试剂 - 有机试剂 - 烷烃
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 1,3-二甲氧基-4-叔丁基杯芳烃
• 中文别名: 1,3-二甲氧基-4-叔丁基杯[4]芳烃
• 英文名称: 24,26-dimethoxy-25,27-dihydroxy-5,11,17,23-tetra(4-tert-butyl)calix[4]arene
• 英文别名: p-tert-butylcalix[4]arene 1,3-dimethyl ether；p-tert-butyl-bis-dimethoxycalix[4]arene；1,3-Dimethoxy-4-tert-butylcalix(4)arene；5,11,17,23-tetratert-butyl-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol
• CAS: 122406-45-5
• 化学式: C₄₆H₆₀O₄
• 分子量: 676.98
• InChiKey: SDNQRJYYUPMBIV-UHFFFAOYSA-N

物化性质

• 沸点：
  651.37°C (rough estimate)
• 密度：
  0.9426 (rough estimate)
• 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)：
  13.6
• 重原子数：
  50
• 可旋转键数：
  6
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  58.9
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 安全说明：
  S24/25
• 海关编码：
  29071990
• 储存条件：
  请将密封保存在阴凉干燥的环境中。

SDS

Name:	1,3-Dimethoxy-4-tert-butylcalix[4]arene, 99% (tlc) Material Safety Data Sheet
Synonym:	None Known.
CAS:	122406-45-5

Section 1 - Chemical Product MSDS Name: 1,3-Dimethoxy-4-tert-butylcalix[4]arene, 99% (tlc) Material Safety Data Sheet
Synonym: None Known.

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SECTION 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
122406-45-5	1,3-Dimethoxy-4-tert-butylcalix[4]aren	99	unlisted

+++++
Hazard Symbols: None Listed.

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SECTION 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW The toxicological properties of this material have not been fully investigated. Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. May be harmful if inhaled.
Chronic:
No information found.

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SECTION 4 - FIRST AID MEASURES
Eyes:
In case of contact, immediately flush eyes with plenty of water for at least 15 minutes. Get medical aid.
Skin:
In case of contact, flush skin with plenty of water. Remove contaminated clothing and shoes. Get medical aid if irritation develops and persists. Wash clothing before reuse.
Ingestion:
If swallowed, do not induce vomiting unless directed to do so by medical personnel. Never give anything by mouth to an unconscious person. Get medical aid.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.

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SECTION 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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SECTION 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions. Provide ventilation.

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SECTION 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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SECTION 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 122406-45-5: Personal Protective Equipment
Eyes:
Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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SECTION 9 - PHYSICAL AND CHEMICAL PROPERTIES
Physical State: Powder
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C46H60O4
Molecular Weight: 676.97

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SECTION 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not currently available.
Conditions to Avoid:
Dust generation.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported.

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SECTION 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 122406-45-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1,3-Dimethoxy-4-tert-butylcalix[4]arene - Not listed by ACGIH, IARC, or NTP.

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SECTION 12 - ECOLOGICAL INFORMATION

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SECTION 13 - DISPOSAL CONSIDERATIONS Dispose of in a manner consistent with federal, state, and local regulations.

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SECTION 14 - TRANSPORT INFORMATION IATA
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing group:

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SECTION 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases: S 24/25 Avoid contact with skin and eyes. WGK (Water Danger/Protection) CAS# 122406-45-5: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 122406-45-5 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 122406-45-5 is not listed on the TSCA inventory. It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
MSDS Creation Date: 9/02/1997 Revision #3 Date: 2/18/2004 The information above is believed to be accurate and represents the best information currently available to us. However, we make no warranty of merchantability or any other warranty, express or implied, with respect to such information, and we assume no liability resulting from its use. Users should make their own investigations to determine the suitability of the information for their particular purposes. In no way shall the company be liable for any claims, losses, or damages of any third party or for lost profits or any special, indirect, incidental, consequential or exemplary damages, howsoever arising, even if the company has been advised of the possibility of such damages.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  1,3-二甲氧基-4-叔丁基杯芳烃 在 BuLi 作用下， 以 四氢呋喃 、 正己烷 、 甲苯 为溶剂， 生成 [p-tert-butylcalix[4]-(OMe)2(O)2Zr(p-MeC6H4)2]
  参考文献：
  名称：

  杯[4]芳烃氧代表面上的有机金属反应性。锚定到杯[4]芳烃部分的Zr-C官能团的合成和重排

  摘要：

  本报告涉及由 [p-But-calix[4]arene] (1) 的单烷基化（三离子）或二烷基化（双离子）形式的 O4 基质支持的 Zr-C 官能团的形成和主要性质。起始原料[p-But-calix[4]-(OMe)2(O)2ZrCl2](4)和[{μ-p-But-calix[4]-(OMe)(O)3}的合成2 Zr2Cl2] (10) 已通过相应质子形式的锂化进行，[p-But-calix[4]-(OMe)2(OH)2] (2) 和 [p-But-calix[4] -(OMe)(OH)3] (8)，然后与 ZrCl4·(thf)2 反应。配合物 4 经历了一个简单的碱诱导（base = Et3N, Py）去甲基化，导致单甲氧基衍生物 [p-But-calix[4]-(OMe)(O)3ZrCl2]-[MeNEt3]+ (5) 和电离Zr-Cl 键生成 [p-But-calix[4]-(OMe)2(O)2Zr(OTf)2]

  DOI：

  10.1021/ja970821c
• 作为产物：
  描述：

  5,11,17,23-tetra-t-butyl-25,26,27,28-tetrahydroxycalix-4-arene 在 sodium hydroxide 、 氢化钾 作用下， 以 四氢呋喃 为溶剂， 生成 1,3-二甲氧基-4-叔丁基杯芳烃
  参考文献：
  名称：

  杯[4]芳烃衍生物的还原和氧化反应

  摘要：

  25,26,27,28-四甲氧基-对-叔丁基杯[4]芳烃与K的还原裂解导致26,28-二甲氧基-对丁基丁基杯[4]芳烃的形成。25,27-二羟基杯[4]亚芳基与NO 2 BF 4在乙腈中的反应导致其氧化为杯二醌6。

  DOI：

  10.1016/s0040-4039(00)85995-x

文献信息

• Calix[4]arene supported group 5 imido complexes
  作者：Simon Dürr、Bettina Bechlars、Udo Radius

  DOI：10.1016/j.ica.2006.06.029

  日期：2006.10

  reaction of imidoyl chlorides [V(NR)Cl 3 ] (R = Ph 1 , Tol 2 , t Bu 3 ) and calix[4]arene methyl ether H 3 Mecalix unexpectedly leads to the formation of the structurally characterized vanadium (IV) complex [VCl(Mecalix)] ( 4 ). Calix[4]arene methyl ether stabilized imido complexes of the type [V(NR)(Mecalix)] (R = Ph 7 , Tol 8 , t Bu 9 ) were afforded from the reaction of [V(NR)Cl 3 ] (R = Ph 1 , Tol 2

  摘要亚氨酰氯[V（NR）Cl 3]（R = Ph 1，Tol 2，t Bu 3）与杯[4]芳烃甲基醚H 3 Mecalix的反应出乎意料地导致了结构上具有特征的钒（IV ）复数[VCl（Mecalix）]（4）。由[V（NR）Cl 3]的反应得到[V（NR）（Mecalix）]类型的杯[4]芳烃甲基醚稳定的亚氨基配合物（R ＝ Ph 7，Tol 8，t Bu 9）（ R = Ph 1，Tol 2，t Bu 3）和杯[4]芳烃醚的三（锂）或三（钠）盐。锂盐[Li 3（Mecalix）} 2]（5）是固态的二聚体，其中两个单体三价阴离子通过锂阳离子桥接。亚氨基复合物[M（NR）（Mecalix）]（M = Nb：R = t Bu，12，R = Tol 13，R = Mes 14，R = Dipp 15; M = Ta：R = t Bu 16，R = Tol 17）（Tol = 4-C 6 H
• Darstellung und Struktur neuer Calix[4]aren-Titan(IV)-Imidokomplexe
  作者：U. Radius、A. Friedrich

  DOI：10.1002/(sici)1521-3749(199912)625:12<2154::aid-zaac2154>3.0.co;2-y

  日期：1999.12

  Ausgehend von [Cax(OMe)2O2TiCl2] (1) und den Lithiumamiden LiNHtBu und LiNHMes (Mes = 2,4,6-Trimethylphenyl) lassen sich die Calix[4]aren-Titan(IV)imidokomplexe [Cax(OMe)2O2Ti(NR)] (2) (R = tBu) und (3) (R = Mes) (Cax = C44H52) in guten Ausbeuten darstellen. Bei diesen Verbindungen handelt es sich um in Losung monomere Komplexe. Von 3 · C7H8 konnte eine Rontgenstrukturanalyse angefertigt werden. Raumgruppe:

  Ausgehend von [Cax(OMe)2O2TiCl2] (1) und den Lithiumamiden LiNHtBu 和 LiNHMes (Mes = 2,4,6-三甲基苯基) lassen sich die Calix[4]aren-Titan(IV)imidokomplexe [Cax(OMe)2O2Ti( NR)] (2) (R = tBu) 和 (3) (R = Mes) (Cax = C44H52) 在guten Ausbeuten darstellen 中。贝迪森 Verbindungen Handelt es sich um in Losung Monore Komplexe。Von 3 · C7H8 konnte eine Rontgenstrukturanalysis angefertigt werden。Raumgruppe: P 1, Gitterkonstanten:
• Grafted Ta–calixarenes: Tunable, selective catalysts for direct olefin epoxidation with aqueous hydrogen peroxide
  作者：Natalia Morlanés、Justin M. Notestein

  DOI：10.1016/j.jcat.2010.07.010

  日期：2010.10.22

  selectivity for TaCl5-based catalysts or only ∼20% selectivity for grafted calixarene–Ti(IV) catalysts. Capping silanols with octanol reduced epoxide hydrolysis from >50% to <30%. These catalysts demonstrate the utility of ligand-protected, supported Ta catalysts for epoxidation with H2O2 and demonstrate that a surface ligand on an otherwise traditionally prepared supported oxide can selectively direct

  负载的Ta（V）氧化物催化剂是通过在SiO 2上以小于0.25 Ta nm -2的覆盖率接枝杯芳烃-Ta（V）和TaX 5络合物制备的。热重和元素分析以及紫外可见光谱表明，催化剂由孤立的1：1 Ta：配体表面部位组成。在H 2 O 2的环己烯和环辛烯环氧化中，研究了通过这种一锅法获得的催化剂。与裸露氧化物形成鲜明对比的是，含杯芳烃的催化剂的初始环己烯直接环氧化周转率为3.9±0.1×10 -2  s -1不受表面密度影响，显示出单点特征。含杯芳烃的催化剂是高达3×多种活性比相应的TACL 5种以高表面密度为基础的催化剂和也高达95％的选择性，以指导（非自由基）环己烯的环氧化与<用于TACL 65％的选择性5系接枝杯芳烃-Ti（IV）催化剂的选择性仅为约20％。用辛醇封端硅烷醇可使环氧化物水解从> 50％降低到<30％。这些催化剂证明了配体保护的负载型Ta催化剂可用于H 2 O 2环氧化 并
• Microwave-assisted synthesis of 1,3-dialkyl ethers of calix[4]arenes: application to the synthesis of cesium selective calix[4]crown-6 ionophores
  作者：Sandip K. Nayak、Manoj K. Choudhary

  DOI：10.1016/j.tetlet.2011.10.142

  日期：2012.1

  phenolic-OH groups of calix[4]arenes with various alkyl halides/tosylates and K2CO3 under microwave irradiation afforded 1,3-dialkoxycalix[4]arenes in their cone conformation only as predominant/sole product in good yields (71–85%). The protocol was found to be much superior to conventional heating both in terms of yield and reaction time. Some of the 1,3-dialkoxycalix[4]arenes were elaborated further

  微波辐射下杯[4]芳烃的苯酚-OH基与各种烷基卤化物/甲苯磺酸酯和K 2 CO 3的部分醚化，仅以主要/单一产物的形式提供1,3-二烷氧基杯[4]芳烃，其圆锥构象仅为高收率（71–85％）。发现该方案在产率和反应时间方面均比常规加热好得多。一些1,3-二烷氧基杯[4]芳烃被进一步精制为铯选择性杯[4]冠6离子载体的合成。
• Accessible gold clusters using calix[4]arene N-heterocyclic carbene and phosphine ligands
  作者：Michael M. Nigra、Alexander J. Yeh、Alexander Okrut、Antonio G. DiPasquale、Sheila W. Yeh、Andrew Solovyov、Alexander Katz

  DOI：10.1039/c3dt50804h

  日期：——

  Au11-sized clusters after reduction of both complexes. The new cluster, like the one reported with the tert-butyl analog, has an extraordinary 25% of surface atoms that are open and accessible to a 2-NT (2-naphthalenethiol) probe in solution. We also investigated the effect of calix[4]arene lower-rim substituents that coordinate to the metal, by using N-heterocyclic carbene (NHC) functional groups rather than

  我们研究了由开放的“配位不饱和”活性位点组成的可接近的杯[4]芳烃结合金簇的合成，使用依赖于的比较方法 杯[4]芳烃具有各种上边缘和下边缘取代基的配体。与报道的 Au( I )-叔丁基-杯芳烃膦复合物相比，它在溶液中表现出单个锥形构象异构体，H 上缘类似物在溶液中表现出多个构象异构体。这与叔丁基上边缘类似物的观察结果形成对比，后者在类似条件下在溶液中表现出单一的锥形构象异构体。在固态下，通过单晶 X 射线衍射测定，H 和叔-丁基上缘类似物仅表现出锥形构象异构体。对这两种固态结构的详细结构分析强调了 CH-π 相互作用，其中涉及 P 上的甲氧基下环取代基和苯基取代基，这是在 P的同一侧强制 Au( I ) 原子的紧密构型的关键特征。杯[4]芳烃下缘平面。我们假设这种配置促进了配体与金表面的螯合，并在两种复合物还原后促进了小的 Au 11大小的簇的合成。新的簇，就像用叔丁基类似物报道的那个簇一样，有非常多的