615-79-2 (丙酮草酸乙酯,ethyl 2,4-dioxopentanoate)

CAS号:
615-79-2
中文名称:
丙酮草酸乙酯
英文名称:
ethyl 2,4-dioxopentanoate
分子式:
C7H10O4
分子量:
158.151902675629
相关分类:

丙酮草酸乙酯(615-79-2)名称与标识符

名称

中文别名:
丙酮草酸乙酯;乙酰丙酮酸乙酯;2,4-二酮戊酸乙酯;2,4-二氧戊酸乙酯;***草酸乙酯;乙基二唑脂;
英文别名:
Ethyl 2,4-dioxopentanoate;Ethyl 2,4-dioxovalerate;2,4-dioxo-pentanoic-acid-ethyl-ester;Acetopyruvic Acid Ethyl Ester;2,4-Dioxovaleric Acid Ethyl Ester;Ethyl Acetonoxalate;Ethyl Acetopyruvate;Pentanoic acid, 2,4-dioxo-, ethyl ester;Ethyl2,4-dioxovalerate;2,4-dioxo-pentanoic acid ethyl ester;OYQVQWIASIXXRT-UHFFFAOYSA-N;2,4-dioxopentanoic acid ethyl ester;2,4-dioxo-Pentanoicacid ethylester;ethyl 2,4-dioxo-valerate;ethyl 2,4-dioxo-pentanoate;NCIOpen;615-79-2;NS00034734;UNII-GG3AYJ4ZA3;SCHEMBL183336;A18986;DTXSID10210476;ETHYL-2,4-DIOXOVALERATE;AKOS004115473;Ethyl (acetylmethyl)glyoxylate;CS-0007580;EN300-49134;AI3-01354;STR03858;J-521302;Ethyl 2,4-dioxopentanoate #;NSC1243;NSC-1243;EINECS 210-447-5;F0001-1628;GG3AYJ4ZA3;NCIOpen2_001802;FT-0621834;MFCD00009124;Ethyl 2,4-dioxovalerate, 97%;AM85846;NSC 1243;F10311;Acetylbrenztraubensaureathylester;SY005313;STK801490;DTXCID10132967;BBL027738;DB-013425;

标识符

MDL:
MFCD00009124
InChIKey:
OYQVQWIASIXXRT-UHFFFAOYSA-N
Inchi:
1S/C7H10O4/c1-3-11-7(10)6(9)4-5(2)8/h3-4H2,1-2H3
SMILES:
O(C(C(CC(C)=O)=O)=O)CC
BRN:
607062

丙酮草酸乙酯(615-79-2)物化性质

实验特性

  • LogP : 0.09770
  • PSA : 60.44000
  • 折射率 : n20/D 1.474(lit.)
  • 水溶性 : Miscible with water, ether,chloroform, methanol and ethanol.
  • 沸点 : 215°C(lit.)
  • 熔点 : 18°C(lit.)
  • 闪点 : 华氏:235.4 °F
    摄氏:113 °C
  • 颜色与性状 : 透明 非常 淡黄色液体
  • 最大波长(λmax) : 284(Diethyl ether)(lit.)
  • 密度 : 1.126 g/mL at 25 °C(lit.)

计算特性

  • 精确分子量 : 158.05800
  • 氢键供体数量 : 0
  • 氢键受体数量 : 4
  • 可旋转化学键数量 : 5
  • 同位素质量 : 158.057909
  • 重原子数量 : 11
  • 复杂度 : 183
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 0.2
  • 互变异构体数量 : 5
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 60.4

丙酮草酸乙酯(615-79-2)国际标准相关数据

EINECS:
210-447-5

丙酮草酸乙酯(615-79-2)海关数据

海关编码:
29183000
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

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%

丙酮草酸乙酯(615-79-2)生产方法和用途

方法:
草酸二酯与丙酮缩合(克氏反应)而得。将甲醇钠于40-45℃滴入草酸二乙酯及丙酮中,保温1h,冷却下滴加浓硫酸至pH=3.5。用苯提取反应物,提取液蒸除苯以后进行减压蒸馏。收集130-132℃(4.93kPa)馏分,得产品乙酰丙酮酸乙酯。
用途:
医药磺安甲基异噁唑的中间体。
生产方法:
用途

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丙酮草酸乙酯(615-79-2)相关文献

丙酮草酸乙酯(615-79-2)参考资料

Reaxys RN:
607062
Beilstein:
607062
PubChem CID:

丙酮草酸乙酯(615-79-2) MSDS

基础信息

Name:Ethyl 2 4-dioxovalerate 98% Material Safety Data Sheet
Synonym:None
CAS:615-79-2
Section 1 - Chemical Product ? MSDS Name:Ethyl 2 4-dioxovalerate 98% Material Safety Data Sheet
Synonym:None

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS#Chemical NamecontentEINECS#
615-79-2Ethyl 2,4-dioxovalerate98210-447-5
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
? EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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 immediately.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or appropriate 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. Provide ventilation.

Section 7 - HANDLING and STORAGE
? Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
? Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 615-79-2: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
?
Physical State: Liquid
Color: clear very slight yellow
Odor: none reported
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 101 - 103 deg C @ 12.00mmHg
Freezing/Melting Point: 16.00 - 18.00 deg C
Autoignition Temperature: Not applicable.
Flash Point: > 112 deg C (> 233.60 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water: Not available.
Specific Gravity/Density: 1.1260g/cm3
Molecular Formula: C7H10O4
Molecular Weight: 158.15

Section 10 - STABILITY AND REACTIVITY
? Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, strong oxidants.
Incompatibilities with Other Materials:
Acids, bases, oxidizing agents, reducing agents.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
? RTECS#:
CAS# 615-79-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Ethyl 2,4-dioxovalerate - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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# 615-79-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 615-79-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 615-79-2 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A