64920-29-2

• 常用中文名：2-氧代-基丁酸乙酯
• 常用英文名：Ethyl 2-oxo-4-phenylbutanoate
• CAS号：64920-29-2
• 分子式：C₁₂H₁₄O₃
• 分子量：206.238
• 相关类别： 原料药 血液系统用药 止血药
• 发布时间：2018-07-24 16:28:54
• 更新时间：2024-01-02 19:30:28
• 【用途一】
  用作有机合成中间体、药物中间体
  【用途二】
  有机中间体。

名称

• 中文名: 2-氧代-4-苯基丁酸乙酯
• 英文名: Ethyl 2-oxo-4-phenylbutyrate
• 中文别名: 2-羰基-4-苯基丁酸乙酯; 2-氧-4-苯基丁酸乙酯; α-氧代苯丁酸乙酯; 2-氧代-基丁酸乙酯; 2-氧代苯丁酸乙酯
• 英文别名: Ethyl 2-oxo-4-phenylbutanoate; 2-oxo-4-phenyl-butyric acid ethyl ester; BENZYLPYRUVIC ACID ETHYL ESTER; EINECS 265-276-9; 2-oxo-4-phenylhexanoate; MFCD00037533; Ethy 2-oxo-4-phenylbutyrate; Ethyl-2-oxo-4-phenylbutanoat; ethyl 2-keto-4-phenylbutyrate; 4-phenyl-2-oxobutyric acid ethyl ester; Benzenebutanoic acid, α-oxo-, ethyl ester; Ethyl 4-phenyl-2-oxobutanoate; ethyl 2-oxo-4-phenyl-butyrate; KETO ESTER; ETHYL-2 OXO-4 PHENYL BUTANOATE; ETHYL BENZYLPYRUVATE; ETHYL-2-OXO-4-PHENYLBUTRATE; 2-oxo-4-phenylbutanoic acid ethyl ester

物化性质

• 密度: 1.1±0.1 g/cm3
• 沸点: 309.0±0.0 °C at 760 mmHg
• 分子式: C₁₂H₁₄O₃
• 分子量: 206.238
• 闪点: 140.0±19.2 °C
• 精确质量: 206.094299
• PSA: 43.37000
• LogP: 2.24
• 外观性状: 淡黄色或黄色液体
• 蒸汽压: 0.0±0.6 mmHg at 25°C
• 折射率: 1.506
• 储存条件:

  存放在密封容器内，并放在阴凉，干燥处。储存的地方必须远离氧化剂。

• 稳定性:

  远离氧化物。

• 计算化学:

  1.疏水参数计算参考值（XlogP）:2.3

  2.氢键供体数量:0

  3.氢键受体数量:3

  4.可旋转化学键数量:6

  5.互变异构体数量:2

  6.拓扑分子极性表面积43.4

  7.重原子数量:15

  8.表面电荷:0

  9.复杂度:217

  10.同位素原子数量:0

  11.确定原子立构中心数量:0

  12.不确定原子立构中心数量:0

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

• 更多:

  1. 性状：黄色液体。

  2. 密度（g/mL,25/4℃）：1.09

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：未确定

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC,5.2kPa）：未确定

  7. 折射率：1.504

  8. 闪点（ºC）：110

  9. 比旋光度（º）：未确定

  10. 自燃点或引燃温度（ºC）：未确定

  11. 蒸气压（kPa,25ºC）：未确定

  12. 饱和蒸气压（kPa,60ºC）：未确定

  13. 燃烧热（KJ/mol）：未确定

  14. 临界温度（ºC）：未确定

  15. 临界压力（KPa）：未确定

  16. 油水（辛醇/水）分配系数的对数值：未确定

  17. 爆炸上限（%,V/V）：未确定

  18. 爆炸下限（%,V/V）：未确定

  19. 溶解性：未确定 。

MSDS

Name: Ethyl 2-oxo-4-phenylbutyrate 97% Material Safety Data Sheet Synonym: CAS: 64920-29-2 Section 1 - Chemical Product MSDS Name:Ethyl 2-oxo-4-phenylbutyrate 97% Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 64920-29-2 Ethyl 2-oxo-4-phenylbutyrate 97% 265-276-9 Hazard Symbols: None Listed. Risk Phrases: None Listed. Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Not available. Potential Health Effects Eye: May cause eye irritation. Skin: May cause skin irritation. May be harmful if absorbed through the skin. Ingestion: May cause irritation of the digestive tract. May be harmful if swallowed. Inhalation: May cause respiratory tract irritation. May be harmful if inhaled. Chronic: Not available. Section 4 - FIRST AID MEASURES Eyes: 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. Ingestion: Get medical aid. Wash mouth out with water. Inhalation: Remove from exposure and move to fresh air immediately. Notes to Physician: 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. Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or chemical foam. Section 6 - ACCIDENTAL RELEASE MEASURES General Information: Use proper personal protective equipment as indicated in Section 8. Spills/Leaks: Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Section 7 - HANDLING and STORAGE Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Storage: Store in a cool, dry place. Store in a tightly closed container. Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION Engineering Controls: Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 64920-29-2: Personal Protective Equipment Eyes: Not available. Skin: Wear appropriate protective gloves to prevent skin exposure. Clothing: Wear appropriate protective clothing to prevent skin exposure. Respirators: Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Liquid Color: yellow Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: 241 deg C @ 760 mmH Freezing/Melting Point: Not available. Autoignition Temperature: Not available. Flash Point: > 110 deg C (> 230.00 deg F) Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: Specific Gravity/Density: 1.091 Molecular Formula: C12H14O3 Molecular Weight: 206.0962 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Strong oxidizing agents. Hazardous Decomposition Products: Carbon monoxide, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 64920-29-2 unlisted. LD50/LC50: Not available. Carcinogenicity: Ethyl 2-oxo-4-phenylbutyrate - Not listed by ACGIH, IARC, or NTP. Section 12 - ECOLOGICAL INFORMATION Section 13 - DISPOSAL CONSIDERATIONS Dispose of in a manner consistent with federal, state, and local regulations. Section 14 - TRANSPORT INFORMATION IATA No information available. IMO No information available. RID/ADR No information available. Section 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: Not available. Risk Phrases: Safety Phrases: S 24/25 Avoid contact with skin and eyes. WGK (Water Danger/Protection) CAS# 64920-29-2: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 64920-29-2 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 64920-29-2 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

生态学数据: 对水稍微有危害的，不要让未稀释或者大量产品接触地下水，水道或者污水系统。若无政府许可，勿将材料排入周围环境。

安全

• 个人防护装备: Eyeshields;Gloves
• 危害码 (欧洲): Xi: Irritant;
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S23-S24/25
• 危险品运输编码: NONH for all modes of transport
• WGK德国: 3
• 海关编码: 2918300090

合成路线

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海关

海关编码	2918300090
中文概述	2918300090 其他含醛基或酮基不含其他含氧基羧酸（包括酸酐、酰卤化物、过氧化物和过氧酸及该税号的衍生物）. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:6.5% 普通关税:30.0%
申报要素	品名, 成分含量, 用途
Summary	2918300090 other carboxylic acids with aldehyde or ketone function but without other oxygen function, their anhydrides, halides, peroxides, peroxyacids and their derivatives。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:6.5%。General tariff:30.0%