2-叔丁基-5-甲基苯甲醚 | 88-40-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2-叔丁基-5-甲基苯甲醚
• 英文名称: 2-tert-butyl-5-methylanisole
• 英文别名: 2-t-Butyl-5-methyl-anisol；Benzene, 1-(1,1-dimethylethyl)-2-methoxy-4-methyl-；1-tert-butyl-2-methoxy-4-methylbenzene
• CAS: 88-40-4
• 化学式: C₁₂H₁₈O
• mdl: MFCD00009855
• 分子量: 178.274
• InChiKey: NFDFEFJTYRAHEM-UHFFFAOYSA-N

物化性质

• 熔点：
  23-24 °C(Solv: ligroine (8032-32-4))
• 沸点：
  228 °C
• 密度：
  0.907±0.06 g/cm3(Predicted)
• LogP：
  4.758 (est)

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  9.2
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 海关编码：
  2909309090

SDS

Name:	2-t-Butyl-5-methyl-methoxybenzene Material Safety Data Sheet
Synonym:	Benzene, 1-(1,1-dimethylethyl)-2-methoxy-4-methyl-
CAS:	88-40-4

Section 1 - Chemical Product MSDS Name:2-t-Butyl-5-methyl-methoxybenzene Material Safety Data Sheet
Synonym:Benzene, 1-(1,1-dimethylethyl)-2-methoxy-4-methyl-

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
88-40-4	2-t-Butyl-5-methyl-methoxybenzene	100	201-827-1

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

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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.
Inhalation:
Causes respiratory tract irritation. Can produce delayed pulmonary edema.
Chronic:
No information found.

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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.
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 appropriate 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:
Minimize dust generation and accumulation. 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.

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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# 88-40-4: 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:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Crystals
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 222-224 deg C
Freezing/Melting Point: 23-34 deg C
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: 0.9331g/ml
Molecular Formula: C12H18O
Molecular Weight: 178.27

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Dust generation.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Will not occur.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 88-40-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-t-Butyl-5-methyl-methoxybenzene - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Products which are considered hazardous for supply are classified as Special Waste and the disposal of such chemicals is covered by regulations which may vary according to location. Contact a specialist disposal company or the local waste regulator for advice. Empty containers must be decontaminated before returning for recycling.

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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.

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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 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 88-40-4: No information available.
Canada
CAS# 88-40-4 is listed on Canada's DSL List.
CAS# 88-40-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 88-40-4 is listed on the TSCA inventory.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2-叔丁基-5-甲基苯甲醚 在 boron triiodide-N,N-diethylaniline 作用下， 以 苯 为溶剂， 反应 3.0h， 以71%的产率得到6-叔丁基间甲酚
  参考文献：
  名称：

  使用三碘化硼-N，N-二乙基苯胺络合物裂解醚和双乙酸双酯

  摘要：

  由硼烷：N，N-二乙基苯胺和碘生成的三碘化硼-N，N-二乙基苯胺络合物在温和的条件下以适当的收率裂解醚并从相应的双乙酸双酯衍生物中再生羧醛。

  DOI：

  10.1016/s0040-4039(00)97220-4
• 作为产物：
  描述：

  间甲酚 在 aluminum (III) chloride 、 苄基三甲基氯化铵 、 sodium hydroxide 作用下， 以 二氯甲烷 、 水 为溶剂， 反应 6.0h， 生成 2-叔丁基-5-甲基苯甲醚
  参考文献：
  名称：

  一种葵子麝香的合成方法

  摘要：

  本发明提供了一种葵子麝香的合成方法，该合成方法包括如下步骤：(1)将间甲酚、相转移催化剂、强碱的水溶液、氯甲烷进行混合，反应后生成间甲基苯甲醚；(2)将催化剂与溶剂进行混合，在其中滴加所述的间甲基苯甲醚，滴加0.5‑2小时，然后滴加叔丁基氯，滴加0.5‑2小时，滴加完成后，反应3‑5小时后生成对叔丁基甲氧基甲苯。本发明所述的葵子麝香的合成方法将间甲酚与氯甲烷在强碱的水溶液中合成间甲基甲醚(碱水溶液补加氢氧化钠过滤出氯化钠后循环套用)，相对于传统的生产工艺，即提高了收率又减少废水的处理，节省了人力资源，减少能耗，更加安全可靠。

  公开号：

  CN107417537A

文献信息

• PYRROLOPYRAZINE-SPIROCYCLIC PIPERIDINE AMIDES AS MODULATORS OF ION CHANNELS
  申请人：Hadida Ruah Sara Sabina

  公开号：US20120196869A1

  公开（公告）日：2012-08-02

  The invention relates to pyrrolopyrazine-spirocyclic piperidine amide compounds useful as inhibitors of ion channels. The invention also provides pharmaceutically acceptable compositions comprising the compounds of the invention and methods of using the compositions in the treatment of various disorders.

  这项发明涉及对离子通道具有抑制作用的吡咯吡嘧啶-螺环哌啶酰胺化合物。该发明还提供了包括该发明化合物的药学上可接受的组合物，以及使用这些组合物治疗各种疾病的方法。
• [EN] PYRAN-SPIROCYCLIC PIPERIDINE AMIDES AS MODULATORS OF ION CHANNELS<br/>[FR] AMIDES DE PIPÉRIDINE SPIROCYCLIQUES PYRANES UTILISÉS EN TANT QUE MODULATEURS DE CANAUX IONIQUES
  申请人：VERTEX PHARMA

  公开号：WO2013109521A1

  公开（公告）日：2013-07-25

  The invention relates to pyran spirocyclic piperidine amide compounds useful as inhibitors of ion channels. The invention also provides pharmaceutically acceptable compositions comprising the compounds of the invention and methods of using the compositions in the treatment of various disorders.

  本发明涉及用作离子通道抑制剂的吡喃螺环哌啶酰胺化合物。本发明还提供了包含本发明化合物的药用可接受组合物，以及使用这些组合物治疗各种疾病的方法。
• QUINOLONE COMPOUND
  申请人：OTSUKA PHARMACEUTICAL CO., LTD.

  公开号：US20140179675A1

  公开（公告）日：2014-06-26

  The present invention provides a compound represented by the formula (I) wherein X is a hydrogen atom or a fluorine atom; R is a hydrogen atom or alkyl; R 1 is (1) cyclopropyl optionally substituted by 1 to 3 halogen atoms or (2) phenyl optionally substituted by 1 to 3 halogen atoms; R 2 is alkyl, alkoxy, haloalkoxy, a halogen atom, cyano, etc.; and R 3 is 7-oxo-7,8-dihydro-1,8-naphthyridinyl, 3-pyridyl, etc., or a salt thereof. The compound of the present invention has excellent antimicrobial activity against Clostridium difficile and is useful for the prevention or treatment of intestinal infection such as Clostridium difficile -associated diarrhea.

  本发明提供了一种由式(I)表示的化合物 其中X是氢原子或氟原子；R是氢原子或烷基；R 1 是(1)环丙基，可选地取代1至3个卤素原子，或(2)苯基，可选地取代1至3个卤素原子；R 2 是烷基，烷氧基，卤代烷氧基，卤素原子，氰基等；R 3 是7-氧代-7,8-二氢-1,8-萘啉基，3-吡啶基等，或其盐。本发明的化合物对 艰难梭菌 具有优异的抗菌活性，并可用于预防或治疗肠道感染，如 艰难梭菌 相关性腹泻。
• HETEROARYLS AND USES THEREOF
  申请人：MILLENNIUM PHARMACEUTICALS, INC.

  公开号：US20150225422A1

  公开（公告）日：2015-08-13

  The present invention provides a compound of formula I: and pharmaceutically acceptable salts thereof, wherein X, R 1 , R 2 , R 3 , R 4 , R 5 , L 1 , L 2 , m, and n, are as described in the specification. Such compounds are inhibitors of VPS34 and thus useful for treating proliferative, inflammatory, or cardiovascular disorders.

  本发明提供了一种具有以下化学式I的化合物： 及其药用可接受的盐，其中X、R1、R2、R3、R4、R5、L1、L2、m和n如规范中所述。这些化合物是VPS34的抑制剂，因此对于治疗增殖性、炎症性或心血管疾病是有用的。
• A resin-promoted Williamson's alkyl aryl ether synthesis. Methylation of 2-tert-butyl-5-methylphenol with methyl chloride.
  作者：YASUMASA HAMADA、NOBUHARU KATO、YUKO KAKAMU、TAKAYUKI SHIOIRI

  DOI：10.1248/cpb.29.2246

  日期：——

  The use of easily recoverable tri-n-butylphosphoniummethylated polystyrene resin (phosphonium resin catalyst) under triphasic reaction conditions was proposed in Williamson's alkyl aryl ether synthesis. O-Methylation of 2-tert-butyl-5-methylphenol with methyl chloride was easily carried out in the presence of the phosphonium resin catalyst under basic conditions to give 2-tert-butyl-5-methylphenyl methyl ether in excellent yield. A few other phenols were also O-alkylated under similar triphasic reaction conditions to give alkyl aryl ethers.

  在Williamson烷基芳基醚合成中，提出在三相反应条件下使用易回收的三丁基膦甲基聚苯乙烯树脂（膦树脂催化剂）。在碱性条件下，利用膦树脂催化剂，可以容易地进行2-叔丁基-5-甲基苯酚与甲基氯的O-甲基化反应，得到高产率的2-叔丁基-5-甲基苯基甲醚。还有其他几种酚在类似的三相反应条件下也进行了O-烷基化反应，得到了烷基芳基醚。

表征谱图