反2-丁烯-1,4-羧酸乙酯

反2-丁烯-1,4-羧酸乙酯 基本信息
CAS号 77116-74-6 分子式 C10H16O4
分子量 200.23200 精确质量  200.10500
PSA  52.60000 LogP  1.44900

基本信息 展开↓

CAS号:
77116-74-6
3D弹球模型:
立即前往扯扯看
分子式:
C10H16O4
分子量:
200.23200
中文名称:
反2-丁烯-1,4-羧酸乙酯
英文名称:
TRANS-2-BUTENE-1,4-DICARBOXYLIC ACID DIETHYL ESTER
中文别名:
反2-丁烯-1,4-羧酸乙酯;
反-2-丁烯-1,4-二羧酸二乙酯;
二甲基反-3-己烯酸酯
英文别名:
TRANS-2-BUTENE-1,4-DICARBOXYLIC ACID DIETHYL ESTER;
hex-2t-enedioic acid diethyl ester;
Diethyl trans-3-Hexenedioate;
trans-2-Butene-1,4-dicarboxylic Acid Diethyl Ester trans-3-Hexenedioic Acid Diethyl Ester Diethyl trans-2-Butene-1,4-dicarboxylate;
TRANS-3-HEXENEDIOIC ACID DIETHYL ESTER;
Hex-2t-endisaeure-diaethylester;
DIETHYL TRANS-2-BUTENE-1,4-DICARBOXYLATE
精确分子量/精确质量:
200.10500
极性分子表面积/PSA:
52.60000
油水分配系数/LogP:

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值,反映了物质在油水两相中的分配情况。其中、LogP值越大,说明该物质越亲油;反之,LogP值越小,则说明该物质越亲水。
InChI:
The Key: JJTXDKSJRSUMCP-FNORWQNLSA-N

生产制备方法及用途展开↓

合成制备方法


 

物化性质展开↓

密度:
1.04
熔点:
195-196ºC
沸点:
259.4ºC at 760 mmHg
闪点:
120.2ºC
折射率:
1.448
存储条件/存储方法:

存放在密封容器内,并放在阴凉,干燥处。

稳定性相关:

常温常压下稳定,远离氧化剂。

其它信息:

1.       性状:固体。

2.       密度(g/mL,25/4):1.04

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):194-195

5.       沸点(ºC,常压):未确定

6.       沸点(ºC,5.2kPa):未确定

7.       折射率:未确定

8.       闪点(ºC):未确定

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

安全信息展开↓

海关代码:
2917190090
危险类别码:
36/37/38
安全说明:
26-36/37/39
安全标志:
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
:

合成路线查看所有的合成路线

  • 867-13-0

    膦酰乙酸三乙酯

  • +

  • 34780-29-5

    3-氧代丙酸乙酯

  • ~95%

  • 77116-74-6

    反2-丁烯-1,4-羧酸乙酯

  • 539-74-2

    3-溴丙酸乙酯

  • +

  • 82101-76-6

    ethyl 3-tributylstannylprop-2-enoate

  • ~62%

  • 77116-74-6

    反2-丁烯-1,4-羧酸乙酯

  • 10138-10-0

    4-氧代丁酸乙基酯

  • +

  • 1099-45-2

    乙氧甲酰基亚甲基三苯基膦

  • 77116-74-6

    反2-丁烯-1,4-羧酸乙酯

毒理性展开↓

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。

MSDS 展开↓


Section I.Chemical Product and Company Identification
    Chemical Name trans-2-Butene-1,4-dicarboxylic Acid Diethyl Ester
    Portland OR
    Synonym        Diethyl trans-2-Butene-1,4-Dicarboxylate    
    Chemical Formula        C2H5O2CH2CHC:CHCH2CO2C2H5    
    CAS Number        77116-74-6    

Section II.        Composition and Information on Ingredients    
    Chemical Name        CAS Number Percent (%)        TLV/PEL        Toxicology Data    
    trans-2-Butene-1,4-dicarboxylic Acid Diethyl Ester        77116-74-6        Min. 98.0 Not available.        Not available.    
    (GC)

Section III. Hazards Identification
    Acute Health Effects        No specific information is available in our data base regarding the toxic effects of this material for humans. However,    
    exposure to any chemical should be kept to a minimum. Skin and eye contact may result in irritation. May be harmful if
    inhaled or ingested. Always follow safe industrial hygiene practices and wear proper protective equipment when handling
    this compound.
    CARCINOGENIC EFFECTS : Not available.
    Chronic Health Effects
    MUTAGENIC EFFECTS : Not available.
    TERATOGENIC EFFECTS : Not available.
    Toxicity to the reproductive system: Not available.
    There is no known effect from chronic exposure to this product. Repeated or prolonged exposure to this compound is
    not known to aggravate existing medical conditions.

Section IV.        First Aid Measures    
    Eye Contact        Check for and remove any contact lenses. DO NOT use an eye ointment. Flush eyes with running water for a minimum    
    of 15 minutes, occasionally lifting the upper and lower eyelids. Seek medical attention. Treat symptomatically and
    supportively.
    Skin Contact        If the chemical gets spilled on a clothed portion of the body, remove the contaminated clothes as quickly as possible,    
    protecting your own hands and body. Place the victim under a deluge shower. If the chemical touches the victim's
    exposed skin, such as the hands: Gently and thoroughly wash the contaminated skin with running water and non-abrasive
    soap. Be particularly careful to clean folds, crevices, creases and groin. Cover the irritated skin with an emollient. Seek
    medical attention. Treat symptomatically and supportively. Wash any contaminated clothing before reusing.
    Inhalation        If the victim is not breathing, perform artificial respiration. Loosen tight clothing such as a collar, tie, belt or waistband. If    
    breathing is difficult, oxygen can be administered. Seek medical attention. Treat symptomatically and supportively.
    Remove dentures if any. Have conscious person drink several glasses of water or milk. INDUCE VOMITING by sticking
    Ingestion
    finger in throat. Lower the head so that the vomit will not reenter the mouth and throat. NEVER give an unconscious
    person anything to ingest. Seek medical attention. Treat symptomatically and supportively.

Section V. Fire and Explosion Data
    Not available.
    Flammability        Combustible.        Auto-Ignition    
    Flammable Limits
    Flash Points        Not available.    
    Not available.
    Combustion Products        These products are toxic carbon oxides (CO, CO 2).    
    Fire Hazards
    No specific information is available regarding the flammability of this compound in the presence of various materials.
    Explosion Hazards        Risks of explosion of the product in presence of mechanical impact: Not available.    
    Risks of explosion of the product in presence of static discharge: Not available.
    No additional information is available regarding the risks of explosion.
    Fire Fighting Media
    SMALL FIRE: Use DRY chemicals, CO 2, water spray or foam.
    LARGE FIRE: Use water spray, fog or foam. DO NOT use water jet.
    and Instructions
    Continued on Next Page
    trans-2-Butene-1,4-dicarboxylic Acid Diethyl Ester

Section VI.        Accidental Release Measures    
    Spill Cleanup        Combustible material.    
    Instructions        Keep away from heat and sources of ignition. Mechanical exhaust required. Stop leak if without risk. Finish cleaning the    
    spill by rinsing any contaminated surfaces with copious amounts of water. Consult federal, state, and/or local authorities
    for assistance on disposal.

Section VII. Handling and Storage
    Handling and Storage        Keep away from heat and sources of ignition. Mechanical exhaust required. When not in use, tightly seal the container    
    and store in a dry, cool place. Avoid excessive heat and light. Do not breathe gas, fumes, vapor or spray. In case of
    Information
    insufficient ventilation, wear suitable respiratory equipment. If you feel unwell, seek medical attention and show the label
    when possible. Treat symptomatically and supportively. Avoid contact with skin and eyes.
    Always store away from incompatible compounds such as oxidizing agents.

Section VIII. Exposure Controls/Personal Protection
    Engineering Controls        Provide exhaust ventilation or other engineering controls to keep the airborne concentrations of vapors below their    
    respective threshold limit value. Ensure that eyewash station and safety shower is proximal to the work-station location.
    Personal Protection        Splash goggles. Lab coat. Vapor respirator. Boots. Gloves. A MSHA/NIOSH approved respirator must be used to avoid    
    inhalation of the product. Suggested protective clothing might not be sufficient; consult a specialist BEFORE handling
    this product.
    Exposure Limits        Not available.    

Section IX. Physical and Chemical Properties
    Solubility
    Physical state @ 20°C        Liquid.        Not available.    
    1.04
    Specific Gravity
    Molecular Weight        200.23        Partition Coefficient        Not available.    
    Boiling Point        115 to 118°C @ 2mmHg        Vapor Pressure        Not available.    
    Melting Point        Not available.        Vapor Density        Not available.    
    Not available.        Volatility        Not available.    
    Refractive Index
    Critical Temperature        Not available.        Odor        Not available.    
    Viscosity        Not available.        Taste        Not available.    

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 strong oxidizing agents.

Section XI. Toxicological Information
    RTECS Number        Not available.    
    Eye contact. Ingestion. Inhalation.
    Routes of Exposure
    Toxicity Data        Not available.    
    Chronic Toxic Effects        CARCINOGENIC EFFECTS : Not available.    
    MUTAGENIC EFFECTS : Not available.
    TERATOGENIC EFFECTS : Not available.
    Toxicity to the reproductive system: Not available.
    There is no known effect from chronic exposure to this product. Repeated or prolonged exposure to this compound is not
    known to aggravate existing medical conditions.
    No specific information is available in our data base regarding the toxic effects of this material for humans. However,
    Acute Toxic Effects
    exposure to any chemical should be kept to a minimum. Skin and eye contact may result in irritation. May be harmful if
    inhaled or ingested. Always follow safe industrial hygiene practices and wear proper protective equipment when handling
    this compound.
    Continued on Next Page
    trans-2-Butene-1,4-dicarboxylic Acid Diethyl Ester

Section XII.        Ecological Information    
    Ecotoxicity        Not available.    
    Not available.
    Environmental Fate

Section XIII. Disposal Considerations
    Recycle to process, if possible. Consult your local or regional authorities. You may be able to dissolve or mix material with
    Waste Disposal
    a 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 this substance.

Section XIV. Transport Information
    DOT Classification        Not a DOT controlled material (United States).    
    Not available.
    PIN Number
    Proper Shipping Name
    Not available.
    Packing Group (PG)        Not available.    
    DOT Pictograms

Section XV. Other Regulatory Information and Pictograms
    TSCA Chemical Inventory        This product is NOT on the EPA Toxic Substances Control Act (TSCA) inventory. The following notices are required by 40    
    CFR 720.36 (C) for those products not on the inventory list:
    (EPA)
    (i) These products are supplied solely for use in research and development by or under the supervision of a technically
    qualified individual as defined in 40 CFR 720.0 et sec.
    (ii) The health risks of these products have not been fully determined. Any information that is or becomes available will be
    supplied on an MSDS sheet.
    WHMIS Classification        Not controlled under WHMIS (Canada).    
    (Canada)
    EINECS Number (EEC) Not available.
    EEC Risk Statements        Not available.    


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2917190090

概述:
2917190090 其他无环多元羧酸. 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, 对苯二甲酸请注明4-CBA值, 对苯二甲酸请注明P-TL酸值, 对苯二甲酸请注明色度, 对苯二甲酸请注明水分
摘要/Summary:
2917190090 acyclic polycarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

分子结构与计算化学数据展开↓

分子结构数据


1   摩尔折射率:51.98

2   摩尔体积(m3/mol):194.1

3   等张比容(90.2K):466.6

4   表面张力(dyne/cm):33.3

5 极化率(10-24cm3):20.60

计算化学数据


1、   疏水参数计算参考值(XlogP):

2、   氢键供体数量:

3、   氢键受体数量:

4、   可旋转化学键数量:

5、   拓扑分子极性表面积(TPSA):

6、   重原子数量:

7、   表面电荷:

8、   复杂度:

9、   同位素原子数量:0

10、   确定原子立构中心数量:0

11、   不确定原子立构中心数量:0

12、   确定化学键立构中心数量:0

13、   不确定化学键立构中心数量:0

14、   共价键单元数量:1

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