2-氧代戊酸乙酯 | 50461-74-0

• 物质功能分类: 化学试剂 - 有机试剂 - 酯类
• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 中文名称: 2-氧代戊酸乙酯
• 英文名称: ethyl 2-oxovalerate
• 英文别名: ethyl 2-oxopentanoate
• CAS: 50461-74-0
• 化学式: C₇H₁₂O₃
• 分子量: 144.17
• InChiKey: YERWBBMSDMSDKT-UHFFFAOYSA-N

物化性质

• 沸点：
  182.5°C (estimate)
• 密度：
  0.9985
• 溶解度：
  可溶于氯仿、DMSO、甲醇

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  10
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2918300090
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335
• 储存条件：
  室温且干燥环境中保存。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Ethyl 2-oxovalerate
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: Ethyl 2-oxovalerate
CAS number: 50461-74-0

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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: C7H12O3
Molecular weight: 144.2

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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：

  2-氧代戊酸乙酯 在 sodium cyanoborohydride 、 1-羟基苯并三唑 、 三乙胺 、 N,N'-二环己基碳二亚胺 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 生成 perindopril erbumine
  参考文献：
  名称：

  立体选择性合成手性亚氨基二酸的新全氢吲哚衍生物，一种有效的血管紧张素转化酶抑制剂

  摘要：

  描述了N-[（s）1-carbethoxybutyl）]（s）丙氨酸和（2S，3aS，7aS）2-叔丁氧羰基全氢吲哚的立体选择性合成。它们的偶联产生标题化合物

  DOI：

  10.1016/s0040-4039(00)87188-9
• 作为产物：
  描述：

  2-戊酮酸 在 对甲苯磺酸 乙醇 作用下， 以 水 、 甲苯 为溶剂， 反应 3.0h， 以71%的产率得到2-氧代戊酸乙酯
  参考文献：
  名称：

  PROCESS FOR PREPARING a-KETO ACIDS AND DERIVATIVES THEREOF

  摘要：

  一种制备α-酮酸，特别是α-酮甲硫氨酸及/或其衍生物的方法，其中醛与硫醇反应形成相应的二硫缩醛，所形成的二硫缩醛在强碱存在下与亲电试剂反应，生成的α，α-(二硫)羧酸在酸催化下溶解产生硫醇并生成α-酮酸或其衍生物。通过与硫醇反应实现脂肪族或芳香族醛的Umpolung。

  公开号：

  US20090076302A1
• 作为试剂：
  描述：

  4-溴-7-甲基色醇 、 2-氧代戊酸乙酯 在 2-氧代戊酸乙酯 作用下， 以93的产率得到5-bromo-8-methyl-1-propyl-1,3,4,9-tetrahydropyrano[3,4-b]indole-1-acetic acid ethyl ester
  参考文献：
  名称：

  J. Med. Chem. 2004, 47, 6603-6608

  摘要：

  DOI：

文献信息

• Oxone-Mediated Oxidative Cleavage of β-Keto Esters and 1,3-Diketones to α-Keto Esters and 1,2-Diketones in Aqueous Medium
  作者：Anastasios Stergiou、Anna Bariotaki、Dimitris Kalaitzakis、Ioulia Smonou

  DOI：10.1021/jo4009047

  日期：2013.7.19

  A versatile and highly efficient method for the direct synthesis of α-keto esters and 1,2-diketones has been developed. This approach utilizes the oxidative cleavage of a variety of β-keto esters and 1,3-diketones mediated by an Oxone/aluminum trichloride system. The simple one-step oxidation reaction proceeded selectively in aqueous media to afford products in high yields, short reaction times, and

  已经开发了一种直接合成α-酮酸酯和1,2-二酮的通用且高效的方法。该方法利用了Oxone /三氯化铝系统介导的各种β-酮酯和1,3-二酮的氧化裂解。简单的一步氧化反应在水性介质中选择性进行，从而以高收率，较短的反应时间和环境友好的条件提供产物。
• Pyranouidole Derivatives and the Use Thereof for the Treatment of Hepatitis C Virus Infection or Disease
  申请人：Condon M. Stephen

  公开号：US20070219212A1

  公开（公告）日：2007-09-20

  The invention is directed to novel pyranoindole derivatives and analogs as well as compositions containing the same and to the use thereof for the treatment, prevention or inhibition of viral infections and associated diseases caused by the Hepatitis C virus.

  这项发明涉及新型吡喃吲哚衍生物和类似物，以及含有这些物质的组合物，以及将其用于治疗、预防或抑制由丙型肝炎病毒引起的病毒感染和相关疾病的用途。
• R�action des amines aliphatiques sur les �nolac�tates et �nol�thers des esters des acides ?-c�toniques
  作者：Jacques Monnin

  DOI：10.1002/hlca.19570400649

  日期：——

  Sous l'action des amines aliphatiques, les énolacétates des esters méthyl- et éthylpyruviques sont scindés complètement au niveau du groupement acétoxy avec formation d'esters α-cétoniques et d'acétamides N-substitués.

  胺类脂类的硫酸酯化反应，甲酸酯类和乙醛酸酯化的酯类化合物的合成是酯类化合物的酯化和酯化的N-取代基。
• [EN] METHOD FOR THE USE OF PYRANOINDOLE DERIVATIVES TO TREAT INFECTION WITH HEPATITIS C VIRUS<br/>[FR] METHODE D'UTILISATION DE DERIVES DU PYRANOINDOLE POUR TRAITER UNE INFECTION PAR LE VIRUS DE L'HEPATITE C
  申请人：WYETH CORP

  公开号：WO2003099275A1

  公开（公告）日：2003-12-04

  The invention is directed to methods of treating, preventing, or inhibiting a Hepatitis C viral infection in a mammal comprising containing the mammal with an effective amount of a compound of the formula: Wherein substitutions at R1, R2, R3-R12, and Y are set forth in the specification.

  这项发明涉及治疗、预防或抑制哺乳动物体内丙型肝炎病毒感染的方法，包括使用有效量的符合以下结构式的化合物来处理哺乳动物：其中R1、R2、R3-R12和Y的取代基在说明书中列出。
• [EN] BI-ARYL DIHYDROOROTATE DEHYDROGENASE INHIBITORS<br/>[FR] INHIBITEURS DE LA DIHYDROOROTATE DÉSHYDROGÉNASE BI-ARYLE
  申请人：JANSSEN BIOTECH INC

  公开号：WO2021070132A1

  公开（公告）日：2021-04-15

  Disclosed are compounds, compositions and methods for treating diseases, disorders, or medical conditions that are affected by the modulation of DHODH. Such compounds are represented by Formula I as follows: Formula I wherein R1, R2, R3, and Q are defined herein.

  披露了用于治疗受DHODH调制影响的疾病、失调或医疗条件的化合物、组合物和方法。这些化合物由以下式I表示：式I其中R1、R2、R3和Q在此定义。