759-58-0

• 常用中文名：2-氰基-3-甲基丁烯酸乙酯
• 常用英文名：2-Butenoic acid,2-cyano-3-methyl-, ethyl ester
• CAS号：759-58-0
• 分子式：C₈H₁₁NO₂
• 分子量：153.17800
• 相关类别： 化学试剂 有机试剂 氰化物/腈
• 发布时间：2018-03-09 08:00:00
• 更新时间：2024-01-03 23:05:38
• 下载msds

名称

• 中文名: 2-氰基-3-甲基丁烯酸乙酯
• 英文名: ethyl 2-cyano-3-methylcrotonate
• 中文别名: 2-氰基-3-甲基巴豆酸乙酯
• 英文别名: ethyl 2-cyano-3-methylbut-2-enoate; MFCD00009135

物化性质

• 密度: 1.014 g/mL at 25ºC(lit.)
• 沸点: 98-99ºC1 mm Hg(lit.)
• 熔点: ca 20℃
• 分子式: C₈H₁₁NO₂
• 分子量: 153.17800
• 闪点: 224 °F
• 精确质量: 153.07900
• PSA: 50.09000
• LogP: 1.40948
• 外观性状: 透明无色至略黄色液体
• 折射率: n20/D 1.464(lit.)
• 储存条件:

  保持容器密封，放入紧密的出藏器内，储存在阴凉，干燥的地方

• 稳定性:

  常温常压下稳定，避免氧化物接触

• 分子结构:

  1、 摩尔折射率：40.54

  2、 摩尔体积（m³/mol）：150.6

  3、 等张比容（90.2K）：363.0

  4、 表面张力（dyne/cm）：33.7

  5、 介电常数：

  6、 偶极距（10 ^-24cm ³）：

  7、 极化率：16.07

• 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: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50.1

  7.重原子数量:11

  8.表面电荷:0

  9.复杂度:228

  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

• 更多:

  1. 性状：未确定

  2. 密度（g/mL,25/4℃）：1.014

  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,1mmHg）：98-99

  6. 沸点（ºC,5.2kPa）：未确定

  7. 折射率：1.464

  8. 闪点（ºF）：224

  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

Name: Ethyl 2-cyano-3-methyl-2-butenoate 98% Material Safety Data Sheet Synonym: CAS: 759-58-0 Section 1 - Chemical Product MSDS Name:Ethyl 2-cyano-3-methyl-2-butenoate 98% Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 759-58-0 Ethyl 2-cyano-3-methyl-2-butenoate 98% unlisted Hazard Symbols: XI Risk Phrases: 36/37/38 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Irritating to eyes, respiratory system and skin. Potential Health Effects Eye: Causes eye irritation. Skin: Causes skin irritation. Ingestion: May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated. Inhalation: Causes respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. 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. 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. 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# 759-58-0: 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: Clear liquid Color: colorless to slightly yellow Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: 120 - 122 deg C @ 2 Freezing/Melting Point: Not available. Autoignition Temperature: Not available. Flash Point: 107 deg C ( 224.60 deg F) Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: immiscible with water Specific Gravity/Density: 1.0140g/cm3 Molecular Formula: C8H11NO2 Molecular Weight: 153.0825 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Strong oxidizing agents, strong bases. Hazardous Decomposition Products: Carbon monoxide, oxides of nitrogen, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 759-58-0 unlisted. LD50/LC50: Not available. Carcinogenicity: Ethyl 2-cyano-3-methyl-2-butenoate - 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: XI Risk Phrases: R 36/37/38 Irritating to eyes, respiratory system and skin. Safety Phrases: S 26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 37/39 Wear suitable gloves and eye/face protection. WGK (Water Danger/Protection) CAS# 759-58-0: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 759-58-0 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 759-58-0 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

生态学数据: 对水是稍微有害的，不要让未稀释或大量的产品接触地下水，水道或者污水系统，若无政府许可，勿将材料排入周围环境

安全

• 符号: GHS07
• 信号词: Warning
• 危害声明: H302 + H312 + H332-H315-H319-H335
• 警示性声明: P261-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): Xn
• 风险声明 (欧洲): R20/21/22
• 安全声明 (欧洲): S26-S37-S39
• 危险品运输编码: UN 3276
• WGK德国: 3
• 包装等级: III
• 危险类别: 6.1
• 海关编码: 2926909090

合成路线

105-56-6 67-64-1 ~96% 759-58-0

文献：Ying, An-Guo; Wu, Cheng-Lin; He, Guang-Hong Asian Journal of Chemistry, 2012 , vol. 24, # 2 p. 653 - 656

110-89-4 105-56-6 ~82% 759-58-0

文献：Boehringer Ingelheim Pharmaceuticals, Inc. Patent: US6136982 A1, 2000 ;

141-79-7 105-56-6 ~% 759-58-0

文献：Polish Journal of Chemistry, , vol. 52, p. 1389 - 1394

186581-53-3 686-33-9 ~% 759-58-0

文献：Journal of Organic Chemistry, , vol. 26, p. 2738 - 2740

593-51-1 105-56-6 ~% 759-58-0

文献：Chemische Berichte, , vol. 48, p. 261

74497-02-2 105-56-6 ~% 759-58-0

文献：Chemische Berichte, , vol. 48, p. 261

109-89-7 105-56-6 67-64-1 ~% 759-58-0

文献：Chemische Berichte, , vol. 33, p. 3532

海关

海关编码	2926909090
中文概述	2926909090 其他腈基化合物. 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	HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%