5-乙基-1-茚满酮 | 4600-82-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 茚满类
• 中文名称: 5-乙基-1-茚满酮
• 中文别名: 5-乙基-2,3-二氢-1H-茚-1-酮
• 英文名称: 5-ethyl-1-indanone
• 英文别名: 5-Ethyl-2,3-dihydro-1H-inden-1-one；5-ethyl-2,3-dihydroinden-1-one
• CAS: 4600-82-2
• 化学式: C₁₁H₁₂O
• mdl: MFCD09261011
• 分子量: 160.216
• InChiKey: XORGYZYRXXTLOB-UHFFFAOYSA-N

物化性质

• 熔点：
  45 °C
• 沸点：
  274.2±25.0 °C(Predicted)
• 密度：
  1.083±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.363
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 海关编码：
  2914399090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-Ethyl-2,3-dihydro-1H-inden-1-one
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 5-Ethyl-2,3-dihydro-1H-inden-1-one
CAS number: 4600-82-2

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C11H12O
Molecular weight: 160.2

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  5-乙基-1-茚满酮 在 palladium on activated charcoal 氢气 、 四氯化钛 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 生成 5-ethyl-6-methyl-indan
  参考文献：
  名称：

  Optisch aktive, aromatische Spirane, 8. Mitt.: Darstellung optisch aktiver, 5, 5?, 6?-trisubstituierter 2,2?-Spirobiindane bekannter Chiralit�t und enantiomerer Reinheit

  摘要：

  DOI：

  10.1007/bf00938359
• 作为产物：
  描述：

  3-氯-1-(4-乙基苯基)丙烷-1-酮 以 乙醚 、 硫酸 为溶剂， 生成 5-乙基-1-茚满酮
  参考文献：
  名称：

  1,2-disubstituted 1,4-dihydro-4-oxoquinoline compounds

  摘要：

  本发明涉及具有抗病毒活性的取代的1,4-二氢-4-氧喹啉。这些取代基位于喹啉环的1、2位置以及5-8位置中的至少一个位置。

  公开号：

  US06541470B1

文献信息

• 1,2-disubstituted 1,4-dihydro-4-oxoquinoline compounds
  申请人：Maruishi Pharmaceutical Co., Ltd.

  公开号：US06541470B1

  公开（公告）日：2003-04-01

  The present invention relates to substituted 1,4-dihydro-4-oxoquinolines having antiviral activity. The substituents are present at positions 1, 2 and at least one of 5-8 positions of the quinoline ring.

  本发明涉及具有抗病毒活性的取代的1,4-二氢-4-氧喹啉。这些取代基位于喹啉环的1、2位置以及5-8位置中的至少一个位置。
• Raf inhibitor compounds and methods of use thereof
  申请人：Miknis Greg

  公开号：US20070049603A1

  公开（公告）日：2007-03-01

  Compounds of Formula I are useful for inhibiting Raf kinase and for treating disorders mediated thereby. Methods of using compounds of Formula I, and stereoisomers, geometric isomers, tautomers, solvates and pharmaceutically acceptable salts thereof, for in vitro, in situ, and in vivo diagnosis, prevention or treatment of such disorders in mammalian cells, or associated pathological conditions are disclosed.

  公式I的化合物对抑制Raf激酶和治疗由此介导的疾病有用。公开了使用公式I的化合物及其立体异构体、几何异构体、互变异构体、溶剂合物和药学上可接受的盐，在哺乳动物细胞中进行体外、体内和体内诊断、预防或治疗此类疾病或相关病理条件的方法。
• Ring-Strain-Enabled Catalytic Asymmetric Umpolung C–O Bond-Forming Reactions of 1,2-Oxazetidines for the Synthesis of Functionalized Chiral Ethers
  作者：Binyu Wu、Jinggang Yang、Min Gao、Lin Hu

  DOI：10.1021/acs.orglett.0c01916

  日期：2020.7.17

  An unprecedented catalytic asymmetric umpolung C–O bond-forming reaction of N-nosyl 1,2-oxazetidines with β-keto esters has been achieved in the presence of a chiral phase-transfer catalyst, allowing access to a range of highly functionalized chiral ethers bearing quaternary and no adjacent stereogenic centers with high yields, excellent enantioselectivities, and diastereoselectivities (up to 97% ee

  在手性相转移催化剂的存在下，N-烷基1,2-氧氮杂环丁烷与β-酮酯的空前催化不对称C-O键形成催化反应已经实现，从而可以使用一系列高度官能化的手性醚具有四元且没有相邻的立体发生中心，具有高产率，出色的对映选择性和非对映选择性（高达97％ee和20：1 dr）。这些多功能产品可以通过两个步骤灵活地转变为生物学上重要的手性融合和螺吗啉。
• A Putatively Unfeasible Heck Reaction − From Cyclopentenones to Annulated Ring Systems
  作者：Gerald Dyker、Hardy Markwitz、Gerald Henkel

  DOI：10.1002/1099-0690(200107)2001:13<2415::aid-ejoc2415>3.0.co;2-4

  日期：2001.7

  2-Iodocyclopentenones undergo a Heck reaction with allylic and homoallylic alcohols, in acceptable yields, to give dicarbonyl compounds useful for the construction of annulated cyclopentanones. In contrast, the corresponding iodo-substituted cyclohexenones, cycloheptenones and acyclic α,β-unsaturated ketones are far less or even unsuitable for Heck reactions of this type.

  2-碘代环戊烯酮与烯丙醇和高烯丙醇以可接受的产率发生 Heck 反应，得到可用于构建环状环戊酮的二羰基化合物。相比之下，相应的碘取代的环己烯酮、环庚烯酮和无环的α,β-不饱和酮则很少甚至不适合这种类型的Heck反应。
• Novel heterocyclic compounds and uses therof
  申请人：Hunag Zilin

  公开号：US20100003246A1

  公开（公告）日：2010-01-07

  New substituted heterocyclic compounds, compositions containing them, and methods of using them for the inhibition of Raf kinase activity are provided. The new compounds and compositions may be used either alone or in combination with at least one additional agent for the treatment of a Raf kinase mediated disorder, such as cancer.

  本文提供了新的取代杂环化合物、含有它们的组合物以及使用它们抑制Raf激酶活性的方法。这些新化合物和组合物可以单独或与至少一种其他药物联合使用，用于治疗Raf激酶介导的疾病，如癌症。