119807-84-0

• 常用中文名：(R)-3-苄基-4-甲氧基-4-氧代丁酸
• 常用英文名：(R)-3-Benzyl-4-methoxy-4-oxobutanoic acid
• CAS号：119807-84-0
• 分子式：C₁₂H₁₄O₄
• 分子量：222.23700
• 发布时间：2018-09-23 11:34:58
• 更新时间：2024-01-10 17:48:00

名称

• 中文名: (R)-(+)-2-苯基丁二酸
• 英文名: (R)-3-Benzyl-4-methoxy-4-oxobutanoic acid
• 英文别名: MFCD00211258; (R)-2-Benzylsuccinic acid-1-methyl ester; (R)-(+)-2-Benzylsuccinic acid 1-methyl ester

物化性质

• 密度: 1.19g/cm3
• 沸点: 364.728ºC at 760 mmHg
• 分子式: C₁₂H₁₄O₄
• 分子量: 222.23700
• 闪点: 138.768ºC
• 精确质量: 222.08900
• PSA: 63.60000
• LogP: 1.49300
• 蒸汽压: 0mmHg at 25°C
• 折射率: 1.529
• 储存条件:

  密封，在4ºC下保存

• 稳定性:

  如果遵照规格使用和储存则不会分解，未有已知危险反应

  避免氧化物
• 计算化学:

  1、 疏水参数计算参考值（XlogP）：3.3

  2、 氢键供体数量：0

  3、 氢键受体数量：4

  4、 可旋转化学键数量：5

  5、 互变异构体数量：

  6、 拓扑分子极性表面积（TPSA）：66.4

  7、 重原子数量：16

  8、 表面电荷：-1

  9、 复杂度：238

  10、同位素原子数量：0

  11、确定原子立构中心数量：1

  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：黄色或无色的液体

  2. 密度（g/mL,20℃）：未确定

  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,KPa）：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（Pa,20ºC）：未确定

  12. 饱和蒸气压（KPa,20ºC）：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：不溶于水

MSDS

Name: (R)-2-Benzylsuccinic acid-1-methyl ester 95% (98% E.E.) Material Safety Data Sheet Synonym: (R)-3-Methoxycarbonyl-4-phenylbutyric acid CAS: 119807-84-0 Section 1 - Chemical Product MSDS Name:(R)-2-Benzylsuccinic acid-1-methyl ester 95% (98% E.E.) Material Safety Data Sheet Synonym:(R)-3-Methoxycarbonyl-4-phenylbutyric acid Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 119807-84-0 (R)-2-Benzylsuccinic acid-1-methyl est 95 unlisted 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. 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. 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: Treat symptomatically and supportively. 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. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Runoff from fire control or dilution water may cause pollution. 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. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Provide ventilation. Section 7 - HANDLING and STORAGE Handling: Wash thoroughly after handling. Use with adequate ventilation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Storage: Store in a tightly closed container. Store in a dry area. Keep refrigerated. (Store below 4C/39F.) 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# 119807-84-0: Personal Protective Equipment Eyes: Wear chemical splash goggles. 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: Viscous liquid Color: yellow Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: Not available. Autoignition Temperature: Not available. Flash Point: Not available. Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: Specific Gravity/Density: Molecular Formula: C12H14O4 Molecular Weight: 222.24 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not currently available. Conditions to Avoid: Incompatible materials, excess heat. Incompatibilities with Other Materials: Oxidizing agents. Hazardous Decomposition Products: Carbon monoxide, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 119807-84-0 unlisted. LD50/LC50: Not available. Carcinogenicity: (R)-2-Benzylsuccinic acid-1-methyl ester - 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# 119807-84-0: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 119807-84-0 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 119807-84-0 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: 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

• 安全声明 (欧洲): S24/25
• 包装等级: III

合成路线

125702-14-9 ~58% 119807-84-0

文献：EUROSCREEN S.A.; HOVEYDA, Hamid; BRANTIS, Cyrille Evangelos; DUTHEUIL, Guillaume; ZOUTE, Ludivine; SCHILS, Didier; BERNARD, Jerome Patent: WO2010/66682 A1, 2010 ; Location in patent: Page/Page column 207 ; WO 2010/066682 A1