112489-57-3

• 常用中文名：甲基(2E,4S)-(-)-4-(苯甲氧基)戊基-2-烯酸
• 常用英文名：METHYL(2E,4S)-(-)-4-(PHENYLMETHOXY)PENT-2-ENOATE
• CAS号：112489-57-3
• 分子式：C₁₃H₁₆O₃
• 分子量：220.26400
• 发布时间：2019-02-02 21:49:57
• 更新时间：2024-01-02 06:39:56

名称

• 中文名: 甲基(2E,4S)-(-)-4-(苯甲氧基)戊基-2-烯酸
• 英文名: Methyl (2E,4S)-4-(benzyloxy)-2-pentenoate
• 英文别名: 2,4-Heptadienoic acid,6-oxo-,methyl ester,(Z,Z); Methyl-6-oxo-2,4-trans,trans-heptadienoat; methyl (2E,4E)-6-oxohepta-2,4-dienoate; methyl (2E)-(4S)-4-benzyloxypent-2-enoate; 2,4-Heptadienoic acid,6-oxo-,methyl ester,(E,Z); (E)-(S)-[MeCH(OCH2C6H5)CHCHCO2Me]; (2E,4E)-6-Oxohepta-2,4-diensaeure-methylester; methyl 6-oxo-2(E),4(E)-heptadienoate

物化性质

• 密度: 1.055g/cm3
• 沸点: 311.8ºC at 760mmHg
• 分子式: C₁₃H₁₆O₃
• 分子量: 220.26400
• 闪点: 127.5ºC
• 精确质量: 220.11000
• PSA: 35.53000
• LogP: 2.32090
• 蒸汽压: 0.000552mmHg at 25°C
• 折射率: 1.511
• 储存条件:

  密闭于阴凉干燥环境中

• 稳定性:

  遵照规定使用和储存则不会分解。

• 分子结构:

  1、 摩尔折射率：62.50

  2、 摩尔体积（m³/mol）：208.6

  3、 等张比容（90.2K）：511.7

  4、 表面张力（dyne/cm）：36.2

  5、 极化率（10^-24cm³）：24.77

• 计算化学:

  1、 疏水参数计算参考值（XlogP）：2.1

  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：6

  5、 拓扑分子极性表面积（TPSA）：35.5

  6、 重原子数量：16

  7、 表面电荷：0

  8、 复杂度：229

  9、 同位素原子数量：0

  10、 确定原子立构中心数量：1

  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：1

  13、 不确定化学键立构中心数量：0

  14、 共价键单元数量：1

• 更多:

  1. 性状：无可用

  2. 密度（g/mL,25/4℃）：无可用

  3. 相对蒸汽密度（g/mL,空气=1）：无可用

  4. 熔点（ºC）：无可用

  5. 沸点（ºC,常压）：无可用

  6. 沸点（ºC,5.2kPa）：无可用

  7. 折射率：无可用

  8. 闪点（ºC）：无可用

  9. 比旋光度（º）：无可用

  10. 自燃点或引燃温度（ºC）：无可用

  11. 蒸气压（kPa,25ºC）：无可用

  12. 饱和蒸气压（kPa,60ºC）：无可用

  13. 燃烧热（KJ/mol）：无可用

  14. 临界温度（ºC）：无可用

  15. 临界压力（KPa）：无可用

  16. 油水（辛醇/水）分配系数的对数值：无可用

  17. 爆炸上限（%,V/V）：无可用

  18. 爆炸下限（%,V/V）：无可用

  19. 溶解性：无可用

MSDS

Name: Methyl(2E 4S)-(-)-4-(phenylmethoxy)pent-2-enoate Material Safety Data Sheet Synonym: None CAS: 112489-57-3 Section 1 - Chemical Product MSDS Name:Methyl(2E 4S)-(-)-4-(phenylmethoxy)pent-2-enoate Material Safety Data Sheet Synonym:None Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 112489-57-3 Methyl(2E,4S)-(-)-4-(phenylmethoxy)pen 100 unlisted Hazard Symbols: XI Risk Phrases: 36/37/38 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Irritating to eyes, respiratory system and skin.Moisture sensitive.The toxicological properties of this material have not been fully investigated. Potential Health Effects Eye: Causes eye irritation. Skin: Causes skin irritation. Ingestion: May cause gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated. Inhalation: Causes respiratory tract irritation. Chronic: No information found. Section 4 - FIRST AID MEASURES Eyes: Immediately 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. 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. Extinguishing Media: Use agent most appropriate to extinguish fire. Do NOT get water inside containers. Use water spray, dry chemical, carbon dioxide, or appropriate foam. Section 6 - ACCIDENTAL RELEASE MEASURES General Information: Use proper personal protective equipment as indicated in Section 8. Spills/Leaks: Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Provide ventilation. Do not get water inside containers. Section 7 - HANDLING and STORAGE Handling: Wash thoroughly after handling. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Do not allow contact with water. Wash clothing before reuse. Keep from contact with moist air and steam. Storage: Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Keep refrigerated. (Store below 4C/39F.) Store protected from moisture. 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# 112489-57-3: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166. Skin: Wear appropriate protective gloves to prevent skin exposure. Clothing: Wear appropriate protective clothing to prevent skin exposure. Respirators: A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Liquid Color: Not available. 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 applicable. Flash Point: Not applicable. Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: soluble in methanol, diethylether, thf Specific Gravity/Density: Molecular Formula: Molecular Weight: 220.27 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable at room temperature in closed containers under normal storage and handling conditions. Conditions to Avoid: Moisture, excess heat. Incompatibilities with Other Materials: Strong oxidizing agents. Hazardous Decomposition Products: Irritating and toxic fumes and gases. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 112489-57-3 unlisted. LD50/LC50: Not available. Carcinogenicity: Methyl(2E,4S)-(-)-4-(phenylmethoxy)pent-2-enoate - 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: 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 28A After contact with skin, wash immediately with plenty of water. S 37 Wear suitable gloves. S 37/39 Wear suitable gloves and eye/face protection. S 45 In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). WGK (Water Danger/Protection) CAS# 112489-57-3: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 112489-57-3 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 112489-57-3 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: 该物质对环境可能有危害，对水体应给予特别注意。

安全

• 海关编码: 2918990090

合成路线

88738-78-7 81445-44-5 ~0% 112489-56-2 112489-57-3

文献：Annunziata, Rita; Cinquini, Mauro; Cozzi, Franco; Dondio, Gulio; Raimondi, Laura Tetrahedron, 1987 , vol. 43, # 10 p. 2369 - 2380

1067-74-9 81445-44-5 ~84% 112489-57-3

文献：Enders, Dieter; Jandeleit, Bernd; Von Berg, Stefan Journal of Organometallic Chemistry, 1997 , vol. 533, # 1-2 p. 219 - 236

81445-44-5 108269-37-0 ~% 112489-56-2 112489-57-3

文献：Organic letters, , vol. 3, # 22 p. 3591 - 3593

5927-18-4 81445-44-5 ~% 112489-56-2 112489-57-3

文献：Tetrahedron, , vol. 44, # 2 p. 491 - 502

81445-44-5 21204-67-1 ~% 112489-56-2 112489-57-3

文献：Tetrahedron, , vol. 43, # 8 p. 1895 - 1902

81927-55-1 ~% 112489-57-3

文献：Journal of Organometallic Chemistry, , vol. 533, # 1-2 p. 219 - 236

54783-72-1 ~% 112489-57-3

文献：Journal of Organometallic Chemistry, , vol. 533, # 1-2 p. 219 - 236

867-13-0 81445-44-5 75-05-8 ~% 112489-57-3

文献：Organic Letters, , vol. 10, # 10 p. 2079 - 2081

5927-18-4 81445-44-5 ~% 112489-57-3

文献：Tetrahedron Asymmetry, , vol. 2, # 12 p. 1329 - 1342

上下游产品

上游产品  9
88738-78-7 81445-44-5 1067-74-9 108269-37-0
5927-18-4 81927-55-1 54783-72-1 867-13-0
75-05-8
下游产品  0

海关

海关编码	2918990090
中文概述	2918990090. 其他含其他附加含氧基羧酸（包括酸酐、酰卤化物、过氧化物和过氧酸及该税号的衍生物）. 增值税率:17.0%. 退税率:13.0%. 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	2918990090. other carboxylic acids with additional oxygen function and their anhydrides, halides, peroxides and peroxyacids; their halogenated, sulphonated, nitrated or nitrosated derivatives. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%