2-氧代-基丁酸乙酯

  • 基本信息
  • 制备方法及用途
  • 物化性质
  • 安全信息
  • 毒理性
  • MSDS
  • 海关数据
  • 结构与计算化学
  • 上游产品
  • 下游产品

2-氧代-基丁酸乙酯 基本信息

中文名称:
2-氧代-基丁酸乙酯 
中文别名:
2-氧代-4-苯基丁酸乙酯;
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 
英文名称:
Benzenebutanoicacid, a-oxo-, ethyl ester
英文别名:
Ethyl 2-oxo-4-phenylbutyrate;
BENZYLPYRUVIC ACID ETHYL ESTER;
KETO ESTER;
2-oxo-4-phenylbutanoic acid ethyl ester;
ETHYL-2 OXO-4 PHENYL BUTANOATE;
Ethy 2-oxo-4-phenylbutyrate;
Ethyl 4-phenyl-2-oxobutanoate;
ethyl 2-oxo-4-phenyl-butyrate;
ETHYL-2-OXO-4-PHENYLBUTRATE;
2-oxo-4-phenyl-butyric acid ethyl ester;
ethyl 2-keto-4-phenylbutyrate;
ETHYL BENZYLPYRUVATE;
2-oxo-4-phenylhexanoate 
CAS No.:
64920-29-2
分 子 式:
C12H14O3
分 子 量:
206.24
精确分子量:
206.09400
PSA:
43.37000
MDL:
MFCD00037533
EINECS:
265-276-9
BRN:
2725083
InChI:
InChI=1/C12H14O3/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
风险术语:
36/37/38
安全术语:
23-24/25;
分子结构式:
SDS:
查看

2-氧代-基丁酸乙酯 制备方法及用途

制备方法

用作有机合成中间体、药物中间体。

用途简介

2-氧代-基丁酸乙酯 物化性质

外观与性状:
淡黄色或黄色液体
密度:
1.091 g/mL at 25 °C(lit.)
沸点:
132 °C2 mm Hg(lit.)
闪点:
>230 °F
折射率:
n20/D 1.504(lit.)
存储条件/存储方法:

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。

稳定性相关:

远离氧化物

其它信息:

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

2-氧代-基丁酸乙酯 安全信息

海关代码:
2918300090
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R36/37/38
安全说明:
S23-S24/25
安全标志:
S23:不要吸入蒸汽。
S24/25:防止皮肤和眼睛接触。
危险标志:
Xi: Irritant;

2-氧代-基丁酸乙酯 毒理性

生态数据:

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。

2-氧代-基丁酸乙酯 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

2-氧代-基丁酸乙酯 海关数据

中国海关编码:2918300090

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
摘要/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%

2-氧代-基丁酸乙酯 分子结构与计算化学数据

计算化学数据

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

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