79218-15-8

• 常用中文名：巴豆酸叔丁酯
• 常用英文名：tert-Butyl Crotonate
• CAS号：79218-15-8
• 分子式：C₈H₁₄O₂
• 分子量：142.19600
• 相关类别： 有机原料 羧酸类化合物及衍生物 羧酸酯及其衍生物
• 发布时间：2018-09-06 14:45:24
• 更新时间：2024-01-03 11:03:19
• 下载msds

名称

• 中文名: 巴豆酸叔丁酯
• 英文名: tert-Butyl Crotonate
• 英文别名: (E)-tert-Butyl crotonate; (E)-tert-butyl but-2-enoate; 2-butenoic acid t-butyl ester; Carbonochloridothioicacid,S-(1,1-dimethylethyl) ester; t-butyl chlorothioformate; S-t-butyl chlorothioformate; tert-butyl (E)-but-2-enoate; S-tert-butyl chlorothioformate; Thiokohlensaeurechlorid-S-(tert.-butylester); S-tert-butyl carbonochloridothioate; t-butyl chlorothiolformate; 1,1-dimethylethylthiocarbonyl chloride; tert-butyl (E)-2-butenoate; t-butyl crotonate; tert-butyl (E)-crotonate

物化性质

• 密度: 0.89 g/cm3
• 沸点: 82ºC / 97mmHg
• 分子式: C₈H₁₄O₂
• 分子量: 142.19600
• 闪点: 23ºC
• 精确质量: 142.09900
• PSA: 26.30000
• LogP: 1.90420
• 折射率: n20/D 1.425
• 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。远离火源，热。

• 稳定性:

  远离氧化物。

• 计算化学:

  1.疏水参数计算参考值（XlogP）:1.9

  2.氢键供体数量:0

  3.氢键受体数量:2

  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26.3

  7.重原子数量:10

  8.表面电荷:0

  9.复杂度:140

  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:1

  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：无色或者浅黄色透明液体。

  2. 密度（g/mL,25/4℃）：0.89

  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：未确定

  8. 闪点（ºC）：23

  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

tert-Butyl Crotonate Revision number: 6 SAFETY DATA SHEET Section1. IDENTIFICATION Product name:tert-Butyl Crotonate Revision number:6 Section2. HAZARDS IDENTIFICATION GHS classification PHYSICAL HAZARDS Category 3 Flammable liquids HEALTH HAZARDS Category 2 Skin corrosion/irritation Serious eye damage/eye irritationCategory 2A Not classified ENVIRONMENTAL HAZARDS GHS label elements, including precautionary statements Pictograms or hazard symbols Signal wordWarning Hazard statementsFlammable liquid and vapour Causes skin irritation Causes serious eye irritation Precautionary statements: Keep away from heat/sparks/open flames/hot surfaces. - No smoking. [Prevention] Keep container tightly closed. Use explosion-proof electrical/ventilating/lighting equipment. Take precautionary measures against ignition by the static discharge and the spark. Wash hands thoroughly after handling. Wear protective gloves/eye protection/face protection. IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, [Response] if present and easy to do. Continue rinsing. If eye irritation persists: Get medical advice/attention. IF ON SKIN (or hair): Remove/Take off immediately all contaminated clothing. Rinse skin with water/shower. If skin irritation occurs: Get medical advice/attention. Take off contaminated clothing and wash before reuse. [Storage]Store in a well-ventilated place. Keep cool. [Disposal]Dispose of contents/container through a waste management company authorized by the local government. tert-Butyl Crotonate Section3. COMPOSITION/INFORMATION ON INGREDIENTS Substance/mixture:Substance Components:tert-Butyl Crotonate Percent:>98.0%(GC) CAS Number:79218-15-8 Synonyms:Crotonic Acid tert-Butyl Ester Chemical Formula:C8H14O2 Section4. FIRST AID MEASURES Remove victim to fresh air and keep at rest in a position comfortable for breathing. Inhalation: Get medical advice/attention if you feel unwell. Skin contact:Remove/Take off immediately all contaminated clothing. Gently wash with plenty of soap and water. If skin irritation or rash occurs: Get medical advice/attention. Eye contact:Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. If eye irritation persists: Get medical advice/attention. Ingestion:Get medical advice/attention if you feel unwell. Rinse mouth. Protection of first-aiders:A rescuer should wear personal protective equipment, such as rubber gloves and air- tight goggles. Section5. FIRE-FIGHTING MEASURES Suitable extinguishingDry chemical, foam, carbon dioxide. media: Unsuitable extinguishing Water (It may scatter and spread fire.) media: Precautions for firefighters: Fire-extinguishing work is done from the windward and the suitable fire-extinguishing method according to the surrounding situation is used. Uninvolved persons should evacuate to a safe place. In case of fire in the surroundings: Keep containers cool by spraying with water. Eliminate all ignition sources if safe to do so. Special protectiveWhen extinguishing fire, be sure to wear personal protective equipment. equipment for firefighters: Section6. ACCIDENTAL RELEASE MEASURES Use personal protective equipment. Keep people away from and upwind of spill/leak. Personal precautions, protective equipment and Ensure adequate ventilation. Entry to non-involved personnel should be controlled emergency procedures: around the leakage area by roping off, etc. Environmental precautions: Prevent product from entering drains. Methods and materials for Absorb spilled material in dry sand or inert absorbent before recovering it into an containment and cleaning airtight container. In case of large amount of spillage, contain a spill by bunding. up: Adhered or collected material should be promptly disposed of, in accordance with appropriate laws and regulations. Prevention of secondary Remove all sources of ignition. Fire-extinguishing devices should be prepared in hazards:case of a fire. Use spark-proof tools and explosion-proof equipment. Section7. HANDLING AND STORAGE Precautions for safe handling Technical measures:Handling is performed in a well ventilated place. Wear suitable protective equipment. Prevent generation of vapour or mist. Keep away from heat/sparks/open flame/hot surfaces. -No smoking. Take measures to prevent the build up of electrostatic charge. Use explosion-proof equipment. Wash hands and face thoroughly after handling. Use a closed system if possible. Use a ventilation, local exhaust if vapour or aerosol will be generated. Advice on safe handling: Avoid contact with skin, eyes and clothing. Conditions for safe storage, including any incompatibilities Keep container tightly closed. Store in an explosion-poof refregerator. Storage conditions: tert-Butyl Crotonate Section7. HANDLING AND STORAGE Store under inert gas. Store away from incompatible materials such as oxidizing agents. Heat-sensitive, Air-sensitive Packaging material:Comply with laws. Section8. EXPOSURE CONTROLS / PERSONAL PROTECTION Engineering controls:Install a closed system or local exhaust. Also install safety shower and eye bath. Personal protective equipment Respiratory protection: Vapor respirator. Follow local and national regulations. Hand protection:Protective gloves. Eye protection:Safety glasses. A face-shield, if the situation requires. Skin and body protection: Protective clothing. Protective boots, if the situation requires. Section9. PHYSICAL AND CHEMICAL PROPERTIES Liquid Physical state (20°C): Form:Clear Colour:Colorless - Very pale yellow Odour:No data available pH: No data available Melting point/freezing point:No data available Boiling point/range:82°C/13kPa Flash point:No data available Flammability or explosive limits: Lower:No data available No data available Upper: Relative density:0.89 Solubility(ies): [Water]No data available [Other solvents]No data available Log Pow:2.09 Section10. STABILITY AND REACTIVITY Stable under proper conditions. Chemical stability: Possibility of hazardous No special reactivity has been reported. reactions: Conditions to avoid:Spark, Open flame, Static discharge Incompatible materials: Oxidizing agents Hazardous decomposition Carbon monoxide, Carbon dioxide products: Section11. TOXICOLOGICAL INFORMATION No data available Acute Toxicity: Skin corrosion/irritation: No data available No data available Serious eye damage/irritation: Germ cell mutagenicity: No data available Carcinogenicity: IARC =No data available NTP =No data available Reproductive toxicity:No data available Section12. ECOLOGICAL INFORMATION Ecotoxicity: No data available Fish: Crustacea:No data available tert-Butyl Crotonate Section12. ECOLOGICAL INFORMATION Algae:No data available Persistence / degradability: No data available BioaccumulativeNo data available potential(BCF): Mobility in soil 2.09 Log Pow: Soil adsorption (Koc):No data available No data available Henry's Law constant(PaM3/mol): Section13. DISPOSAL CONSIDERATIONS Recycle to process, if possible. Consult your local regional authorities. You may be able to burn in a chemical incinerator equipped with an afterburner and scrubber system. Observe all federal, state and local regulations when disposing of the substance. Section14. TRANSPORT INFORMATION 3: Flammable liquid. Hazards Class: UN-No:3272 Esters, n.o.s. Proper shipping name: Packing group:III Section15. REGULATORY INFORMATION Safe management ordinance of dangerous chemical product (State Council announces on January 26, 2002 and revised on February 16,2011): Safe use and production, the storage of a dangerous chemical, transport, loading and unloading were prescribed. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

生态学数据: 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。

安全

• 符号: GHS02, GHS05
• 信号词: Danger
• 危害声明: H226-H318
• 警示性声明: P280-P305 + P351 + P338
• 个人防护装备: Eyeshields;Faceshields;full-face respirator (US);Gloves;multi-purpose combination respirator cartridge (US);type ABEK (EN14387) respirator filter
• 危害码 (欧洲): Xi
• 风险声明 (欧洲): 10
• 安全声明 (欧洲): 16
• 危险品运输编码: UN 3272
• 包装等级: III
• 海关编码: 29161900

合成路线

1694-31-1 ~52% 79218-15-8

文献：Yang, Dan; Zhang, Yu-Hui; Li, Bing; Zhang, Dan-Wei Journal of Organic Chemistry, 2004 , vol. 69, # 22 p. 7577 - 7581

4894-61-5 ~% 79218-15-8

文献：US5773610 A1, ;

27784-76-5 75-07-0 ~95% 79218-15-8

文献：Davies, Stephen G.; Mulvaney, Andrew W.; Russell, Angela J.; Smith, Andrew D. Tetrahedron Asymmetry, 2007 , vol. 18, # 13 p. 1554 - 1566

625-35-4 75-65-0 ~95% 79218-15-8

文献：Yadav; Reddy, Gondi Sudershan; Srinivas, Dale; Himabindu, Konuru Synthetic Communications, 1998 , vol. 28, # 13 p. 2337 - 2342

201230-82-2 107-05-1 75-65-0 ~% 14036-55-6 详细

文献：Synthesis, , vol. 44, # 3 art. no. Z97311SS, p. 423 - 430

201230-82-2 107-05-1 75-65-0 ~% 14036-55-6 详细

文献：Synthesis, , vol. 44, # 3 art. no. Z97311SS, p. 423 - 430

625-35-4 75-65-0 ~% 14036-55-6 79218-15-8

文献：Tetrahedron Letters, , vol. 26, # 3 p. 381 - 384

107-93-7 115-11-7 ~% 79218-15-8

文献：Bulletin de la Societe Chimique de France, , p. 2992 - 2998

上下游产品

上游产品  10
1694-31-1 4894-61-5 27784-76-5 75-07-0
625-35-4 75-65-0 201230-82-2 107-05-1
107-93-7 115-11-7
下游产品  5
132524-91-5 14036-55-6 161105-54-0 120686-16-0
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