乙醛酸乙酯

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

乙醛酸乙酯 基本信息

中文名称:
乙醛酸乙酯 
中文别名:
乙醛酸乙酯;
甲酰基甲酸酸乙酯 
英文名称:
Acetic acid, 2-oxo-,ethyl ester
英文别名:
ethyl glyoxylate;
ethyl 2-oxoacetate;
Ethyl glyoxalate 
CAS No.:
924-44-7
分 子 式:
C4H6O3
分 子 量:
102.09
精确分子量:
102.03200
PSA:
43.37000
MDL:
MFCD00044009
EINECS:
213-105-3
BRN:
1209486
InChI:
InChI=1/C4H6O3/c1-2-7-4(6)3-5/h3H,2H2,1H3
危险品标志:
风险术语:
R11; R20; R38; S16; S26; S33;
SDS:
查看

乙醛酸乙酯 制备方法及用途

制备方法

有机合成,手性药物的合成。

用途简介

用途

有机合成,手性药物的合成

乙醛酸乙酯 物化性质

外观与性状:
透明无色至略黄色溶液
密度:
1.03 g/mL at 20 °C
沸点:
110°C
闪点:
7°C
折射率:
1.4750
存储条件/存储方法:

常温 ,避光,通风干燥处,密封保存

稳定性相关:

常温常压下稳定    

其它信息:

1.       性状:未确定

2.       密度(g/mL,15):1.03

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):110

6.       折射率1.475

7.       闪点(ºC):7

8.       自燃点或引燃温度(ºC):未确定

9.       比旋光度(º): 未确定

10.    蒸气压(kPa,25ºC):未确定

11.    饱和蒸气压(kPa,60ºC):未确定

12.    燃烧热(KJ/mol): 未确定

13.    临界温度(ºC):未确定

14.    临界压力(KPa):未确定

15.    油水(辛醇/水)分配系数的对数值:未确定

16.    爆炸上限(%,V/V):未确定

17.    爆炸下限(%,V/V):未确定

18.    溶解性:未确定

乙醛酸乙酯 安全信息

包装等级:
II
风险类别:
3
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R11;R38;R43;R48/20;R63;R65;R67
安全说明:
S36/37-S62
安全标志:
S62:如果不慎吞咽,不要催吐;立刻找医生诊治并出示产品容器或标签。
:
危险标志:
F:Flammable;Xn:Harmful;

乙醛酸乙酯 毒理性

生态数据:

通常对水是不危害的,若无政府许可,勿将材料排入周围环境

乙醛酸乙酯 MSDS


Section I.Chemical Product and Company Identification
    Chemical Name Ethyl Glyoxylate Polymer form (47% in Toluene)
    Portland OR
    Synonym        Ethyl Oxoacetate Polymer form;    
    Glyoxalic Acid Ethyl Ester Polymer form;
    Glyoxylic Acid Ethyl Ester Polymer form
    Chemical Formula        (CH3CH2OCOCHO)n    
    924-44-7
    CAS Number
    108-88-3 (Toluene)

Section II.        Composition and Information on Ingredients    
    Chemical Name        CAS Number Percent (%)        TLV/PEL        Toxicology Data    
    Ethyl Glyoxylate Polymer form (47% in Toluene)        924-44-7        ca. 47.0        This compound is classified as (Toluene)    
    ca. 53.0        a possible mutagen. There is Rat LD50 (oral) 636 mg/kg    
    108-88-3
    no acceptable exposure limit for Rabbit LD50 (dermal) 14100 µL/kg
    (Toluene)
    a mutagen.        Rat LD50 (inhalation) 49 gm/m3/4H    

Section III. Hazards Identification
    Acute Health Effects        Toxic if ingested or inhaled. Avoid prolonged contact with this material. Overexposure may result in serious illness or death.    
    Irritating to eyes and skin on contact. Inhalation causes irritation of the lungs and respiratory system. Inflammation of the
    eye is characterized by redness, watering, and itching. Skin inflammation is characterized by itching, scaling, reddening, or,
    occasionally, blistering.
    Follow safe industrial hygiene practices and always wear proper protective equipment when handling this compound.
    Chronic Health Effects        CARCINOGENIC EFFECTS : Not available.    
    MUTAGENIC EFFECTS : Not available.
    TERATOGENIC EFFECTS : Not available.
    DEVELOPMENTAL TOXICITY: Reproductive Effects. (Toluene)
    Rat TCLo Inhalation 800 mg/m3/6H, female 14-20 days of pregnancy
    TOXIC EFFECTS:
    Effects on Embryo or Fetus - Fetotoxicity
    Effects on Newborn - Behavioral
    Mouse TCLo Inhalation 400 ppm/7H, female 7-16 days of pregnancy
    TOXIC EFFECTS:
    Specific Developmental Abnormalities - Musculoskeletal system
    Effects on Newborn - Biochemical and metabolic
    MOUSE TDLo Oral 9 gm/kg, female 6-15 days of pregnancy
    TOXIC EFFECTS:
    Effects on Embryo or Fetus - Fetal death
    Repeated exposure to an highly toxic material may produce general deterioration of health by an accumulation in one or
    many human organs.

Section IV.        First Aid Measures    
    Eye Contact        Check for and remove any contact lenses. In case of contact, immediately flush eyes with plenty of water for at least 15    
    minutes. Get medical attention.
    Skin Contact        In case of contact, immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing    
    and shoes. Wash clothing before reuse. Thoroughly clean shoes before reuse. Get medical attention immediately.
    Inhalation        If the victim is not breathing, perform mouth-to-mouth resuscitation. Loosen tight clothing such as a collar, tie, belt or    
    waistband. If breathing is difficult, oxygen can be administered. Seek medical attention if respiration problems do not
    improve.
    Ingestion        INDUCE VOMITING by sticking finger in throat. Lower the head so that the vomit will not reenter the mouth and throat.    
    Loosen tight clothing such as a collar, tie, belt or waistband. If the victim is not breathing, perform mouth-to-mouth
    resuscitation. Examine the lips and mouth to ascertain whether the tissues are damaged, a possible indication that the toxic
    material was ingested; the absence of such signs, however, is not conclusive.
    Continued on Next Page
    Ethyl Glyoxylate Polymer form (47% in Toluene)

Section V.        Fire and Explosion Data    
    535°C (995°F) (Toluene)
    Flammability        Flammable.        Auto-Ignition    
    Flammable Limits        LOWER: 1.2% UPPER: 7% (Toluene)    
    Flash Points        7°C (44.6°F)    
    4°C (39.2°F) (Toluene)
    These products are toxic carbon oxides (CO, CO2).
    Combustion Products
    Fire Hazards        Not available.    
    Risks of explosion of the product in presence of mechanical impact: Not available.
    Explosion Hazards
    Risks of explosion of the product in presence of static discharge: Not available.
    Fire Fighting Media        Flammable liquid.    
    SMALL FIRE: Use DRY chemical powder.
    and Instructions
    LARGE FIRE: Use alcohol foam, water spray or fog.
    Consult with local fire authorities before attempting large scale fire-fighting operations.

Section VI.        Accidental Release Measures    
    Spill Cleanup        Flammable material. Toxic material. Irritating material. Possibly mutagenic material. Air sensitive material.    
    Keep away from heat. Mechanical exhaust required. Stop leak if without risk. Absorb with DRY earth, sand or other
    Instructions
    non-combustible material. DO NOT get water inside container. DO NOT touch spilled material. Use water spray to reduce
    vapors. Prevent entry into sewers, basements or confined areas; dike if needed. Consult federal, state, and/or local
    authorities for assistance on disposal.

Section VII. Handling and Storage
    FLAMMABLE. TOXIC. IRRITANT. POSSIBLE MUTAGEN. AIR SENSITIVE. STORE UNDER ARGON. Keep locked up.
    Handling and Storage
    Keep away from heat. Mechanical exhaust required. Avoid excessive heat and light. DO NOT ingest. Do not breathe
    Information
    gas/fumes/ vapor/spray. Wear suitable protective clothing. If ingested, seek medical advice immediately and show the
    container or the label. Treat symptomatically and supportively.
    Always store away from incompatible compounds such as oxidizing agents.

Section VIII. Exposure Controls/Personal Protection
    Provide exhaust ventilation or other engineering controls to keep the airborne concentrations of vapors below their respective
    Engineering Controls
    threshold limit value. Ensure that eyewash station and safety shower is proximal to the work-station location.
    Splash goggles. Lab coat. Vapor respirator. Boots. Gloves. A MSHA/NIOSH approved respirator must be used to avoid
    Personal Protection
    inhalation of the product. Suggested protective clothing might not be sufficient; consult a specialist BEFORE handling this
    product.
    Exposure Limits        This compound is classified as a possible mutagen. There is no acceptable exposure limit for a mutagen.    

Section IX. Physical and Chemical Properties
    Liquid. (Clear, light yellow.)        Solubility    
    Physical state @ 20°C        Not available.    
    1.03
    Specific Gravity
    0.865 (Toluene)
    Molecular Weight        (CH3CH2OCOCHO)n        Partition Coefficient        LOG Kow: 2.73 (Toluene)    
    C7H8 = 92.14 (Toluene)
    Boiling Point        110°C (230°F)        Vapor Pressure        3.8 kPa (@ 25°C) (Toluene)    
    Melting Point        -93°C (-135.4°F) (Toluene)        Vapor Density        3.1 (Air = 1) (Toluene)    
    1.48        Not available.    
    Refractive Index        Volatility    
    1.50 (Toluene)
    Critical Temperature        Not available.        Odor        Characteristic.    
    0.778 cP (@ 0°C) (Toluene)        Not available.    
    Viscosity        Taste    

Section X.        Stability and Reactivity Data    
    Stability    
This material is stable if stored under proper conditions. (See Section VII for instructions)    
    Conditions of Instability        Avoid excessive heat and light.    
    Incompatibilities        Reactive with oxidizing agents.    
    Continued on Next Page
    Ethyl Glyoxylate Polymer form (47% in Toluene)

Section XI.        Toxicological Information    
    RTECS Number        XS5250000 (Toluene)    
    Eye Contact. Ingestion. Inhalation.
    Routes of Exposure
    Toxicity Data        (Toluene)    
    Rat LD50 (oral) 636 mg/kg
    Rabbit LD50 (dermal) 14100 µL/kg
    Rat LD50 (inhalation) 49 gm/m3/4H
    Chronic Toxic Effects        CARCINOGENIC EFFECTS : Not available.    
    MUTAGENIC EFFECTS : Not available.
    TERATOGENIC EFFECTS : Not available.
    DEVELOPMENTAL TOXICITY: Reproductive Effects. (Toluene)
    Rat TCLo Inhalation 800 mg/m3/6H, female 14-20 days of pregnancy
    TOXIC EFFECTS:
    Effects on Embryo or Fetus - Fetotoxicity
    Effects on Newborn - Behavioral
    Mouse TCLo Inhalation 400 ppm/7H, female 7-16 days of pregnancy
    TOXIC EFFECTS:
    Specific Developmental Abnormalities - Musculoskeletal system
    Effects on Newborn - Biochemical and metabolic
    MOUSE TDLo Oral 9 gm/kg, female 6-15 days of pregnancy
    TOXIC EFFECTS:
    Effects on Embryo or Fetus - Fetal death
    Repeated exposure to an highly toxic material may produce general deterioration of health by an accumulation in one or many
    human organs.
    Toxic if ingested or inhaled. Avoid prolonged contact with this material. Overexposure may result in serious illness or death.
    Acute Toxic Effects
    Irritating to eyes and skin on contact. Inhalation causes irritation of the lungs and respiratory system. Inflammation of the eye
    is characterized by redness, watering, and itching. Skin inflammation is characterized by itching, scaling, reddening, or,
    occasionally, blistering.
    Follow safe industrial hygiene practices and always wear proper protective equipment when handling this compound.

Section XII.        Ecological Information    
    Not available.
    Ecotoxicity
    Environmental Fate        Toluene is released into the atmosphere principally from the volatilization of petroleum fuels and toluene-based solvents and    
    thinners and from motor vehicle exhaust. Toluene’s production and use as an intermediate in the production of benzoic acid,
    benzaldehyde, benzene, explosives, dyes and many other organic compounds may also result in its release to the
    environment through various waste streams. Toluene has been detected in emissions from volcanos, forest fires and crude
    oil. If released to air, a vapor pressure of 28.4 mm Hg at 25 deg C indicates toluene will exist solely as a vapor in the ambient
    atmosphere. Vapor-phase toluene will be degraded in the atmosphere by reaction with photochemically-produced hydroxyl
    radicals; the half-life for this reaction in air is estimated to be 3 days. Toluene may also be degraded in the atmosphere by
    reaction with nitrate radicals and ozone molecules, but these reactions are too slow to be environmentally important. If
    released to soil, toluene is expected to have high to moderate mobility based upon Koc values in the range of 37-178.
    Volatilization from moist soil surfaces is expected to be an important fate process based upon a Henry’s Law constant of
    6.64X10-3 atm-cu m/mole. Toluene may volatilize from dry soil surfaces based upon its vapor pressure. Biodegradation is
    expected to occur rapidly in soil surfaces, with half-lives in the range of several hours to 71 days. If released into water,
    toluene is not expected to adsorb to suspended solids and sediment based upon a Koc of 166 measured in lake sediment.
    Biodegradation is expected to occur rapidly in water, with reported half-lives of and 56 days in aerobic and anaerobic water,
    respectively. Volatilization from water surfaces is expected to be an important fate process based upon this compound’s
    Henry’s Law constant. Estimated volatilization half-lives for a model river and model lake are 1 hour and 4 days, respectively.
    Measured BCF values of 13 and 90 in fish suggest bioconcentration in aquatic organisms is low to moderate. Hydrolysis is
    not expected to be an important environmental fate process for toluene due to lack of hydrolyzable functional groups.
    Exposure to toluene may occur occupationally during its production or subsequent use, particularly as a solvent or in gasoline,
    via dermal and respiratory routes. The main route of exposure for the general population will be through inhalation from
    contaminated air and handling of gasoline as well as ingestion of contaminated drinking water and food, and exposure to
    some consumer products.

Section XIII. Disposal Considerations
    Recycle to process, if possible. Consult your local regional authorities. You may be able to dissolve or mix material with a
    Waste Disposal
    combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber system. Observe all
    federal, state and local regulations when disposing of the substance.

Section XIV. Transport Information
    DOT CLASS 3: Flammable liquid
    DOT Classification
    PIN Number
    Proper Shipping Name        Toluene, solution    
    Packing Group (PG)        II    
    DOT Pictograms
    Continued on Next Page
    Ethyl Glyoxylate Polymer form (47% in Toluene)

Section XV. Other Regulatory Information and Pictograms
    TSCA Chemical Inventory        This compound is ON the EPA Toxic Substances Control Act (TSCA) inventory list.    
    (EPA)
    WHMIS Classification        CLASS B-2: Flammable liquid with a flash point lower than 37.8°C (100°F).    
    CLASS D-1B: Material causing immediate and serious toxic effects (TOXIC).
    (Canada)
    On NDSL.
    On DSL. (Toluene)
    EINECS Number (EEC)        213-105-3    
    203-625-9 (Toluene)
    EEC Risk Statements        R11- Highly flammable.    
    R18- In use, may form flammable/explosive vapor-air mixture.
    R23/24/25- Toxic by inhalation, in contact with skin and if swallowed.
    R36/37/38- Irritating to eyes, respiratory system and skin.
    R46- May cause heritable genetic damage.
    R47- May cause birth defects.


SECTION 16 - ADDITIONAL INFORMATION
N/A

乙醛酸乙酯 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):0.4

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:3

5.互变异构体数量:无

6.拓扑分子极性表面积43.4

7.重原子数量:7

8.表面电荷:0

9.复杂度:77

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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