p-tert-pentylcalix<8>arene | 93503-77-6

• 分子结构分类: 有机化合物 - 苯类化合物
• 英文名称: p-tert-pentylcalix<8>arene
• 英文别名: 5,11,17,23,29,35,41,47-octakis(1,1-dimethylpropyl)-49,50,51,52,53,54,55,56-octahydroxycalix<8>arene；4-tert-Amylcalix[8]arene, 95%；5,11,17,23,29,35,41,47-octakis(2-methylbutan-2-yl)nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-49,50,51,52,53,54,55,56-octol
• CAS: 93503-77-6
• 化学式: C₉₆H₁₂₈O₈
• 分子量: 1410.07
• InChiKey: NSLJZLPZJOKHDZ-UHFFFAOYSA-N

物化性质

• 沸点：
  863.93°C (rough estimate)
• 密度：
  1.0457 (rough estimate)
• 稳定性/保质期：
  遵照规定使用和储存，则不会发生分解。

计算性质

• 辛醇/水分配系数(LogP)：
  30.2
• 重原子数：
  104
• 可旋转键数：
  16
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  162
• 氢给体数：
  8
• 氢受体数：
  8

安全信息

• 储存条件：
  存于阴凉干燥处

SDS

Name:	4-tert-Amylcalix(8)Arene Material Safety Data Sheet
Synonym:	None Known
CAS:	93503-77-6

Section 1 - Chemical Product MSDS Name:4-tert-Amylcalix(8)Arene Material Safety Data Sheet
Synonym:None Known

---

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
93503-77-6	4-tert-Amylcalix(8)Arene	ca. 100	unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

---

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated.
Inhalation:
Causes respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Can produce delayed pulmonary edema.
Chronic:
Effects may be delayed.

---

Section 4 - FIRST AID MEASURES
Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. Wash mouth out with water.
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. Do NOT use mouth-to-mouth resuscitation.
Notes to Physician:
Treat symptomatically and supportively.

---

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.

---

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.

---

Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation. Wash clothing before reuse.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

---

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# 93503-77-6: 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.

---

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Crystalline 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: C96H128O8
Molecular Weight: 1408.10

---

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

---

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 93503-77-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-tert-Amylcalix(8)Arene - Not listed by ACGIH, IARC, or NTP.

---

Section 12 - ECOLOGICAL INFORMATION

---

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

---

Section 14 - TRANSPORT INFORMATION

IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

---

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 93503-77-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 93503-77-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 93503-77-6 is not listed on the TSCA inventory.
It is for research and development use only.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  p-tert-pentylcalix<8>arene 在 sodium hydroxide 作用下， 以 二丁醚 、 二乙二醇 为溶剂， 反应 5.0h， 以69.6%的产率得到p-tert-pentylcalix[4]arene
  参考文献：
  名称：

  Calix [8和4]芳烃工业化生产的途径。

  摘要：

  描述了在浓缩反应物料中生产杯[8]芳烃的高选择性和高收率的合成方法。获得的纯度> 98％，收率> 80％，可通过简单过滤进行分离。开发的方法允许随后“原位”形成杯[4]芳烃。该合成适合大规模生产。包括从杯[8]芳烃形成杯[4]芳烃期间的动力学观察。此外，描述了与“可溶性”杯[4]芳烃有关的细节。

  DOI：

  10.1021/acs.joc.9b02692
• 作为产物：
  描述：

  2-氯代-2-甲基丁烷 、 冠-8-烯 在 三氯化铝 作用下， 以 氯仿 为溶剂， 反应 0.33h， 以85%的产率得到p-tert-pentylcalix<8>arene
  参考文献：
  名称：

  Friedel-Crafts烷基化合成对烷基杯芳烃

  摘要：

  摘要 杯[n]芳烃 1 - 3 (n = 4, 6, 8) 在氯仿中无水氯化铝存在下，通过 Friedel-Crafts 反应与烷基氯化物烷基化，得到对烷基杯[n]芳烃 5 - 7 ( n = 4、6 和 8) 良率至极好。

  DOI：

  10.1080/00397919708003361

文献信息

• Cation transport from multiple alkali cation mixtures using a liquid membrane system containing a series of calixarene carriers
  作者：Steven R. Izatt、Richard T. Hawkins、James J. Christensen、Reed M. Izatt

  DOI：10.1021/ja00287a012

  日期：1985.1

  Synthese de quelques p-tert-pentylcalixarenes nouveaux. Ceux-ci et d'autres calixarenes sont utilises pour etudier le transport, par l'intermediaire d'ionophores, des cations de metaux alcalins en solution aqueuse, a travers des membranes liquides

  合成这些 de quelques p-tert-pentylcalixarenes nouveaux。Ceux-ci et d'autres calixarenes sont利用pour etudier le transport, par l'intermediaire d'ionophores, des cations de metaux alcalins en solution aqueuse, a travers des membranesliquides
• Synthesis of<i>p</i>-Alkylcalixarenes by Friedel-Crafts Alkylation
  作者：Yan-Song Zheng、Zhi-Tang Huang

  DOI：10.1080/00397919708003361

  日期：1997.4

  Abstract Calix[n]arenes 1 - 3 (n = 4, 6 and 8) were alkylated with alkyl chlorides in the presence of anhydrous aluminium chloride in chloroform by Friedel-Crafts reaction to give p-alkylcalix[n]arenes 5 - 7 (n = 4, 6 and 8) in good to excellent yields.

  摘要 杯[n]芳烃 1 - 3 (n = 4, 6, 8) 在氯仿中无水氯化铝存在下，通过 Friedel-Crafts 反应与烷基氯化物烷基化，得到对烷基杯[n]芳烃 5 - 7 ( n = 4、6 和 8) 良率至极好。
• Path to Industrial Production of Calix[8 and 4]arenes
  作者：Cornelius Heinz Werner Haase

  DOI：10.1021/acs.joc.9b02692

  日期：2020.1.17

  the production of calix[8]arenes in concentrated reaction masses is described. Obtained purities are >98% and yields of >80%, with isolation by simple filtration. The developed approach allows for subsequent "in situ" formation of calix[4]arenes. The syntheses are amenable to large scale manufacturing. Kinetic observations during the formation of calix[4]arenes from calix[8]arenes are included. Furthermore

  描述了在浓缩反应物料中生产杯[8]芳烃的高选择性和高收率的合成方法。获得的纯度> 98％，收率> 80％，可通过简单过滤进行分离。开发的方法允许随后“原位”形成杯[4]芳烃。该合成适合大规模生产。包括从杯[8]芳烃形成杯[4]芳烃期间的动力学观察。此外，描述了与“可溶性”杯[4]芳烃有关的细节。