[(3-甲基丁氧基)甲基]苯 | 122-73-6

• 物质功能分类: 香精与香料 - 合成香料 - 酚类、醚类和环氧化物
• 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: [(3-甲基丁氧基)甲基]苯
• 中文别名: 苄基异戊基醚
• 英文名称: benzyl isoamyl ether
• 英文别名: ((isopentyloxy)methyl)benzene；3-methylbutoxymethylbenzene
• CAS: 122-73-6
• 化学式: C₁₂H₁₈O
• mdl: MFCD00048371
• 分子量: 178.274
• InChiKey: RXXCIBALSKQCAE-UHFFFAOYSA-N

物化性质

• 沸点：
  236 °C
• 密度：
  0.91
• 闪点：
  110°C(lit.)
• LogP：
  3.725 (est)
• 保留指数：
  1297;1309
• 稳定性/保质期：

  这是一种无色透明的液体，散发出强烈的果香和蜜甜香，略带清香，稀释后还会透出一丝栀子花的气息。这种香气与栀子花精油中的芳樟醇、玫瑰醚及特定酯类物质配合得当，更凸显了其甜美鲜花香韵与清甜果香的特质。

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  13
• 可旋转键数：
  5
• 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

• 危险品标志：
  Xn
• 危险类别码：
  R22
• RTECS号：
  KM9620000
• 海关编码：
  2909309090
• 储存条件：
  盛满后应储存在阴凉、避光且通风的地方。

SDS

Benzyl Isoamyl Ether Revision number: 5
SAFETY DATA SHEET

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Section 1. IDENTIFICATION
Product name: Benzyl Isoamyl Ether

Revision number: 5

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Section 2. HAZARDS IDENTIFICATION
GHS classification
PHYSICAL HAZARDS Not classified
HEALTH HAZARDS
Skin corrosion/irritation Category 3
Not classified
ENVIRONMENTAL HAZARDS
GHS label elements, including precautionary statements
None
Pictograms or hazard symbols
Signal word Warning
Causes mild skin irritation
Hazard statements
Precautionary statements:
If skin irritation occurs: Get medical advice/attention.
[Response]

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substance/mixture: Substance
Components: Benzyl Isoamyl Ether
Percent: >98.0%(GC)
CAS Number: 122-73-6
Benzyl Isopentyl Ether
Synonyms:
Chemical Formula: C12H18O

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Section 4. FIRST AID MEASURES
Inhalation: Remove victim to fresh air and keep at rest in a position comfortable for breathing.
Get medical advice/attention if you feel unwell.
Skin contact: Remove/Take off immediately all contaminated clothing. Gently wash with plenty of
soap and water. If skin irritation or rash occurs: Get medical advice/attention.
Eye contact: Rinse cautiously with water for several minutes. Remove contact lenses, if present
and easy to do. Continue rinsing. If eye irritation persists: Get medical
advice/attention.
Get medical advice/attention if you feel unwell. Rinse mouth.
Ingestion:
Protection of first-aiders: A rescuer should wear personal protective equipment, such as rubber gloves and air-
tight goggles.

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Section 5. FIRE-FIGHTING MEASURES
Suitable extinguishing Dry chemical, foam, carbon dioxide.
media:
Unsuitable extinguishing Water (It may scatter and spread fire.)
media:
Benzyl Isoamyl Ether

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Section 5. FIRE-FIGHTING MEASURES
Precautions for firefighters: Fire-extinguishing work is done from the windward and the suitable fire-extinguishing
method according to the surrounding situation is used. Uninvolved persons should
evacuate to a safe place. In case of fire in the surroundings: Remove movable
containers if safe to do so.
Special protective When extinguishing fire, be sure to wear personal protective equipment.
equipment for firefighters:

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Section 6. ACCIDENTAL RELEASE MEASURES
Use personal protective equipment. Keep people away from and upwind of spill/leak.
Personal precautions,
protective equipment and Ensure adequate ventilation. Entry to non-involved personnel should be controlled
emergency procedures: around the leakage area by roping off, etc.
Environmental precautions: Prevent product from entering drains.
Methods and materials for Absorb spilled material in a suitable absorbent (e.g. rag, dry sand, earth, saw-dust).
containment and cleaning In case of large amount of spillage, contain a spill by bunding. Adhered or collected
up: material should be promptly disposed of, in accordance with appropriate laws and
regulations.

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Section 7. HANDLING AND STORAGE
Precautions for safe handling
Technical measures: Handling is performed in a well ventilated place. Wear suitable protective equipment.
Prevent generation of vapour or mist. Wash hands and face thoroughly after
handling.
Use a ventilation, local exhaust if vapour or aerosol will be generated.
Advice on safe handling: Avoid contact with skin, eyes and clothing.
Conditions for safe storage, including any
incompatibilities
Storage conditions: Keep container tightly closed. Store in a cool and dark place.
Store away from incompatible materials such as oxidizing agents.
Packaging material: Comply with laws.

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Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
Install a closed system or local exhaust as possible so that workers should not be
Engineering controls:
exposed directly. Also install safety shower and eye bath.
Personal protective equipment
Respiratory protection: Vapor respirator. Follow local and national regulations.
Hand protection: Protective gloves.
Eye protection: Safety glasses. A face-shield, if the situation requires.
Skin and body protection: Protective clothing. Protective boots, if the situation requires.

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Physical state (20°C): Liquid
Form: Clear
Colorless - Almost colorless
Colour:
Odour: No data available
pH: No data available
Melting point/freezing point:No data available
236°C
Boiling point/range:
Flash point: 110°C
Flammability or explosive
limits:
No data available
Lower:
Upper: No data available
0.91
Relative density:
Solubility(ies):
No data available
[Water]
[Other solvents] No data available
Benzyl Isoamyl Ether

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Section 10. STABILITY AND REACTIVITY
Chemical stability: Stable under proper conditions.
Possibility of hazardous No special reactivity has been reported.
reactions:
Incompatible materials: Oxidizing agents
Hazardous decomposition Carbon monoxide, Carbon dioxide
products:

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Section 11. TOXICOLOGICAL INFORMATION
Acute Toxicity: No data available
Skin corrosion/irritation: skn-rbt 500 mg/24H MLD
Serious eye No data available
damage/irritation:
Germ cell mutagenicity: No data available
Carcinogenicity:
IARC = No data available
No data available
NTP =
Reproductive toxicity: No data available
KM9620000
RTECS Number:

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Section 12. ECOLOGICAL INFORMATION
Ecotoxicity:
Fish: No data available
Crustacea: No data available
Algae: No data available
Persistence / degradability: No data available
Bioaccumulative No data available
potential(BCF):
Mobility in soil
Log Pow: No data available
Soil adsorption (Koc): No data available
Henry's Law No data available
constant(PaM3/mol):

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Section 13. DISPOSAL CONSIDERATIONS
Recycle to process, if possible. Consult your local regional authorities. You may be able to burn in a chemical
incinerator equipped with an afterburner and scrubber system. Observe all federal, state and local regulations when
disposing of the substance.

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Section 14. TRANSPORT INFORMATION
Hazards Class: Does not correspond to the classification standard of the United Nations
UN-No: Not listed

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Section 15. REGULATORY INFORMATION
Safe management ordinance of dangerous chemical product (State Council announces on January 26, 2002
and revised on February 16,2011): Safe use and production, the storage of a dangerous chemical, transport,
loading and unloading were prescribed.
Benzyl Isoamyl Ether

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SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

生产方法

1. 使用氯化苄与异戊醇钠进行反应得到产物。

分类

易燃液体

刺激数据

皮肤（兔子）：500 毫克/24 小时 轻度刺激

爆炸物危险特性

与氧化剂接触会剧烈反应

可燃性危险特性

受热或明火易燃，燃烧时产生刺激烟雾

储运特性

通风、低温干燥储存；与氧化剂分开存放

灭火剂

干粉、泡沫、二氧化碳

反应信息

• 作为反应物：
  描述：

  [(3-甲基丁氧基)甲基]苯 在 N-羟基邻苯二甲酰亚胺 作用下， 以 吡啶 为溶剂， 以65%的产率得到苯甲酸异戊酯
  参考文献：
  名称：

  Masui, Masaichiro; Hara, Seijiro; Ueshima, Takahiro, Chemical and pharmaceutical bulletin, 1983, vol. 31, # 11, p. 4209 - 4212

  摘要：

  DOI：
• 作为产物：
  描述：

  以 四氢呋喃 、 甲苯 为溶剂， 反应 6.0h， 以46 mg的产率得到[(3-甲基丁氧基)甲基]苯
  参考文献：
  名称：

  通过钛环丁烷的质子分解进行位点特异性烯烃氢甲基化

  摘要：

  甲基在生物活性分子中普遍存在。因此，将这种烷基片段引入多官能结构的新策略引起了人们的极大兴趣。考虑到这一目标，报告了一种烯烃马尔可夫尼科夫氢甲基化的直接方法。该方法利用了Cp 2 Ti(μ-Cl)(μ-CH 2 )AlMe 2 (Tebbe试剂)中的钛亚甲基与未活化的烯烃之间的简并复分解反应。所得环丁烷钛的原位质子解作用以化学、区域和位点选择性方式实现氢甲基化。该方法的广泛实用性在一系列含有侧醇、醚、酰胺、氨基甲酸酯和碱性胺的单取代和二取代烯烃中得到了证明。

  DOI：

  10.1002/anie.202103278

文献信息

• [EN] HETEROARYL COMPOUNDS AND THEIR USE AS THERAPEUTIC DRUGS<br/>[FR] COMPOSÉS HÉTÉROARYLE ET LEUR UTILISATION COMME MÉDICAMENTS THÉRAPEUTIQUES
  申请人：DONG-A SOCIO HOLDINGS CO LTD

  公开号：WO2017039331A1

  公开（公告）日：2017-03-09

  The present invention provides heterocyclic compounds, the stereoisomer thereof, the enantiomer thereof, or the pharmaceutically acceptable salt, which are capable of modulating the activity of Mer receptor tyrosine kinase (MERTK). This invention also provides pharmaceutical compositions thereof, methods to prepare the said compounds, and the use of such compounds as a medicament. The present invention is directed to MERTK inhibitory compounds with marked potency, thereby having an outstanding potential for a pharmaceutical intervention of cancer and any other diseases related to MERTK dysregulation.

  本发明提供了一种杂环化合物、其立体异构体、对映异构体或药用可接受的盐，这些化合物能够调节Mer受体酪氨酸激酶（MERTK）的活性。本发明还提供了这些化合物的药物组合物、制备所述化合物的方法以及将这些化合物用作药物的应用。本发明针对的是具有显著活性的MERTK抑制性化合物，因此具有在癌症和任何与MERTK调控失调相关的疾病中进行药物干预的卓越潜力。
• Process For Producing Dipeptides or Dipeptide Derivatives
  申请人：Hashimoto Shin-ichi

  公开号：US20080213827A1

  公开（公告）日：2008-09-04

  The present invention provides a process for producing a dipeptide or a dipeptide derivative by using a protein having the activity to form the dipeptide or dipeptide derivative from one or more kinds of amino acids or amino acid derivatives, or a culture of cells having the ability to produce the protein or a treated matter of the culture as a enzyme source, which comprise; allowing the enzyme source, one or more kinds of amino acids or amino acid derivatives and ATP to be present in an aqueous medium; allowing the dipeptide or dipeptide derivative to form and accumulate in the medium; and recovering the dipeptide or dipeptide derivative from the medium.

  本发明提供了一种通过利用具有形成二肽或二肽衍生物的活性的蛋白质，从一种或多种氨基酸或氨基酸衍生物中形成二肽或二肽衍生物的过程，或者具有产生该蛋白质的能力的细胞培养物或经处理的培养物作为酶源的方法，包括： 使酶源、一种或多种氨基酸或氨基酸衍生物和ATP存在于水性介质中； 使二肽或二肽衍生物形成并在介质中积累；以及 从介质中回收二肽或二肽衍生物。
• Tandem Ring-Closing Metathesis/Transfer Hydrogenation: Practical Chemoselective Hydrogenation of Alkenes
  作者：Timothy Connolly、Zhongyu Wang、Michael A. Walker、Ivar M. McDonald、Kevin M. Peese

  DOI：10.1021/ol5019739

  日期：2014.9.5

  chemoselective transfer hydrogenation of alkenes using ruthenium metathesis catalysts is presented. Of great practicality, the transfer hydrogenation reagents can be added directly to a metathesis reaction and effect hydrogenation of the product alkene in a single pot at ambient temperature without the need to seal the vessel to prevent hydrogen gas escape. The reduction is applicable to a range of alkenes and

  提出了使用钌复分解催化剂的烯烃的操作简单的化学选择性转移氢化。实用性很强，可以将转移氢化试剂直接添加到复分解反应中，并在室温下在一个罐中对产物烯烃进行氢化，而无需密封容器以防止氢气逸出。还原适用于各种烯烃，并且可以在芳基卤化物和苄基存在下进行，这是钯催化氢化的显着缺点。介绍了范围和机械方面的考虑。
• Reductive Etherification via Anion-Binding Catalysis
  作者：Chenfei Zhao、Christopher A. Sojdak、Wazo Myint、Daniel Seidel

  DOI：10.1021/jacs.7b05832

  日期：2017.8.2

  Reductive condensations of alcohols with aldehydes/ketones to generate ethers are catalyzed by a readily accessible thiourea organocatalyst that operates in combination with HCl. 1,1,3,3-tetramethyldisiloxane serves as a convenient reducing reagent. This strategy is applicable to challenging substrate combinations and exhibits functional group tolerance. Competing reductive homocoupling of the carbonyl

  醇与醛/酮的还原缩合生成醚是由易于获得的硫脲有机催化剂催化的，该催化剂与 HCl 结合使用。1,1,3,3-四甲基二硅氧烷用作方便的还原剂。该策略适用于具有挑战性的底物组合并表现出官能团耐受性。羰基组分的竞争性还原均偶联受到抑制。
• Efficient and Convenient Heterogeneous Palladium-Catalyzed Regioselective Deuteration at the Benzylic Position
  作者：Takanori Kurita、Kazuyuki Hattori、Saori Seki、Takuto Mizumoto、Fumiyo Aoki、Yuki Yamada、Kanoko Ikawa、Tomohiro Maegawa、Yasunari Monguchi、Hironao Sajiki

  DOI：10.1002/chem.200701147

  日期：2008.1.7

  hydrogen-deuterium (H-D) exchange reaction on the benzylic site proceeded in D2O in the presence of a small amount of H2 gas. The use of the Pd/C-ethylenediamine complex [Pd/C(en)] as a catalyst instead of Pd/C led to the efficient deuterium incorporation into the benzylic site of O-benzyl protective groups without hydrogenolysis. These H-D exchange reactions provide a post synthetic and D(2)-gas-free deuterium-labeling

  Pd / C催化的苄基位点上高效且区域选择性的氢-氘（HD）交换反应是在D2O中，存在少量H2气体的条件下进行的。使用Pd / C-乙二胺络合物[Pd / C（en）]代替Pd / C作为催化剂可将氘有效地掺入O-苄基保护基的苄基部位，而无需进行氢解。这些HD交换反应使用D2O作为氘源并使用异质Pd / C或Pd / C（en）作为可重复使用的异质化合物，在多种苄基位上提供了一种合成后的无D（2）-gas氘标记方法钯催化剂在中性和中性条件下使用。

表征谱图