2-异丙基乙酰乙酸乙酯 | 1522-46-9

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物
• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 酮酸及其衍生物
• 中文名称: 2-异丙基乙酰乙酸乙酯
• 中文别名: 2-异丙基乙本酰乙酸乙酯；Α-異丙基乙醯乙酸乙酯；2-乙酰基-3-甲基丁酸乙酯
• 英文名称: ethyl 2-isopropylacetoacetate
• 英文别名: ethyl 2-acetyl-3-methylbutanoate；ethyl 3-methyl-2-acetylbutanoate
• CAS: 1522-46-9
• 化学式: C₉H₁₆O₃
• mdl: MFCD00042884
• 分子量: 172.224
• InChiKey: DMIFFKCVURTPTG-UHFFFAOYSA-N

物化性质

• 沸点：
  82-85 °C/12 mmHg (lit.)
• 密度：
  0.962 g/mL at 20 °C (lit.)
• 闪点：
  76 °C
• 溶解度：
  可溶于氯仿、乙酸乙酯
• LogP：
  1.584 (est)

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  12
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.777
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 安全说明：
  S23,S24/25
• 海关编码：
  2918300090
• WGK Germany：
  3
• 储存条件：
  -20°C

SDS

Ethyl 2-Isopropylacetoacetate
SAFETY DATA SHEET

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Section 1. IDENTIFICATION
Product name: Ethyl 2-Isopropylacetoacetate

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Section 2. HAZARDS IDENTIFICATION
GHS classification
PHYSICAL HAZARDS
Category 4
Flammable liquids
HEALTH HAZARDS Not classified
Not classified
ENVIRONMENTAL HAZARDS
GHS label elements, including precautionary statements
None
Pictograms or hazard symbols
Signal word Warning
Combustible liquid
Hazard statements
Precautionary statements:
Keep away from flames and hot surfaces.
[Prevention]
Wear protective gloves and eye/face protection.
Store in a well-ventilated place. Keep cool.
[Storage]
[Disposal] Dispose of contents/container through a waste management company authorized by
the local government.

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substance/mixture: Substance
Components: Ethyl 2-Isopropylacetoacetate
>98.0%(GC)
Percent:
CAS Number: 1522-46-9
2-Isopropylacetoacetic Acid Ethyl Ester , Ethyl 2-Acetyl-3-methylbutyrate , 2-Acetyl-3-
Synonyms:
methylbutyric Acid Ethyl Ester
Chemical Formula: C9H16O3

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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.
Remove/Take off immediately all contaminated clothing. Rinse skin with
Skin contact:
water/shower. If skin irritation or rash occurs: Get medical advice/attention.
Rinse cautiously with water for several minutes. Remove contact lenses, if present
Eye contact:
and easy to do. Continue rinsing. If eye irritation persists: Get medical
advice/attention.
Ingestion: Get medical advice/attention if you feel unwell. Rinse mouth.
Protection of first-aiders: A rescuer should wear personal protective equipment, such as rubber gloves and air-
tight goggles.
Ethyl 2-Isopropylacetoacetate

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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:
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.
Prevention of secondary Remove all sources of ignition. Fire-extinguishing devices should be prepared in
hazards: case of a fire. Use spark-proof tools and explosion-proof equipment.

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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. Keep away from flames and hot surfaces. Take
measures to prevent the build up of electrostatic charge. Use explosion-proof
equipment. Wash hands and face thoroughly after handling.
Use a closed system, ventilation.
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, dark and well-ventilated place.
Store away from incompatible materials such as oxidizing agents.
Comply with laws.
Packaging material:

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Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
Engineering controls: Install a closed system or local exhaust as possible so that workers should not be
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.
Safety glasses. A face-shield, if the situation requires.
Eye protection:
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
Clear
Form:
Colour: Colorless - Almost colorless
No data available
Odour:
pH: No data available
Melting point/freezing point:No data available
Boiling point/range: 202°C
Flash point: 76°C
Flammability or explosive
limits:
Ethyl 2-Isopropylacetoacetate

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Lower: No data available
Upper: No data available
Relative density: 0.96
Solubility(ies):
[Water] No data available
No data available
[Other solvents]

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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:
Conditions to avoid: Open flame
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: No data available
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

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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.
Ethyl 2-Isopropylacetoacetate

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SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

概述

2-异丙基乙酰乙酸乙酯是一种有机化合物，常被用作医药和化工领域的合成中间体。

反应信息

• 作为反应物：
  描述：

  2-异丙基乙酰乙酸乙酯 在 氢氧化钾 、 乙醚 、 戊醇 、 水 、 氢碘酸 、 sodium 作用下， 生成 2-甲基戊烷
  参考文献：
  名称：

  Clarke; Shreve, American Chemical Journal, 1906, vol. 35, p. 515

  摘要：

  DOI：
• 作为产物：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 在 氢气 、 钯 作用下， 生成 2-异丙基乙酰乙酸乙酯
  参考文献：
  名称：

  Skita; Ritter, Chemische Berichte, 1910, vol. 43, p. 3397

  摘要：

  DOI：

文献信息

• THE CONVERSION OF α-KETO ACIDS AND OF α-KETO ACID OXIMES TO NITRILES IN AQUEOUS SOLUTION
  作者：A. Ahmad、Ian D. Spenser

  DOI：10.1139/v61-169

  日期：1961.6.1

  The conversion of α-oximino acids (anti HO— —COOH) to nitriles in aqueous solution is shown to be a general reaction. α-Keto acids are converted to nitriles in excellent yield in aqueous solution in the presence of hydroxylamine. Oxidation of α-oximino acids yields hydroxamic acids.

  在水溶液中，α-羟肟酸（抗HO— —COOH）转化为腈是一种普遍的反应。在水溶液中，α-酮酸在羟胺存在下以极高的产率转化为腈。α-羟肟酸的氧化产生羟胺酸。
• Thionation with the Reagent Combination of Phosphorus Pentasulfide and Hexamethyldisiloxane
  作者：Thomas J. Curphey

  DOI：10.1021/jo0256742

  日期：2002.9.1

  The combination of P4S10 and hexamethyldisiloxane efficiently converts esters, lactones, amides, lactams, and ketones to their corresponding thiono derivatives. In the presence of elemental sulfur, 3-oxoesters are converted to dithiolethiones by this reagent. Yields are comparable to or superior to those obtained with Lawesson's reagent. The method has the advantage that reagent-derived byproducts

  P4S10和六甲基二硅氧烷的组合可将酯，内酯，酰胺，内酰胺和酮有效地转化为其相应的硫代衍生物。在元素硫的存在下，该试剂将3-氧代酯转化为二硫代硫酮。产率与使用劳森试剂获得的产率相当或更高。该方法的优点在于，可以通过简单的水解后处理或通过硅胶过滤而不是通过劳氏试剂所要求的色谱法来除去试剂衍生的副产物。
• [EN] COMPOUNDS<br/>[FR] COMPOSÉS
  申请人：STEP PHARMA S A S

  公开号：WO2019106156A1

  公开（公告）日：2019-06-06

  Compounds of formula (I): (I) and related aspects.

  式(I)的化合物及相关方面。
• [EN] HETEROCYCLIC INHIBITORS OF KDM5 FOR THE TREATMENT OF DISEASE<br/>[FR] INHIBITEURS HÉTÉROCYCLIQUES DE KDM5 POUR LE TRAITEMENT DE MALADIES
  申请人：UNIV TEXAS

  公开号：WO2018213777A1

  公开（公告）日：2018-11-22

  The present invention relates to compounds and methods useful as inhibitors of KDM5 for the treatment or prevention of cancer.

  本发明涉及化合物和方法，用作KDM5的抑制剂，用于治疗或预防癌症。
• Chlorierungsreaktionen mit den systemen Pb-IV-acetat-(CH3)3SiCl und Pb-IV-acetat—CH3COCl
  作者：E. Zbiral、K. Kischa

  DOI：10.1016/s0040-4020(01)82727-7

  日期：1969.1

  Multiple bonds react with the title systems to give 1,2-dichlorocompounds. 1-Acetoxy-2-chlorocompounds are formed as typical byproducts. The stereochemistry of the addition varies from mainly cis to exclusively trans. Simple ketones give α-monochlorketones in good yields.

  多个键与标题系统反应生成1,2-二氯化合物。1-乙酰氧基-2-氯化合物是典型的副产物。添加的立体化学主要从顺式到完全反式。简单的酮以良好的产率产生α-一氯酮。

表征谱图