487-11-6

• 常用中文名：5-烯丙基-1,2,3-三甲氧基苯
• 常用英文名：Elemicin
• CAS号：487-11-6
• 分子式：C₁₂H₁₆O₃
• 分子量：208.25400
• 相关类别： 信号通路 代谢酶/蛋白酶 硬脂酰辅酶A去饱和酶(SCD)
• 发布时间：2018-07-12 22:03:15
• 更新时间：2024-01-02 20:16:06
• Elemicin 是一种烯基苯,广泛分布于许多草药和香料中。Elemicin 通过代谢激活抑制硬脂酰辅酶 A 去饱和酶 1 (SCD1)。Elemicin 是芳香族食品中的主要成分之一,具有抗微生物,抗氧化剂和抗病毒活性。Elemicin 具有遗传毒性和致癌性。

名称

• 中文名: 榄香素
• 英文名: 5-Allyl-1,2,3-trimethoxybenzene
• 中文别名: 欖[香]素; 5-烯丙基-1,2,3-三甲氧基苯
• 英文别名: 1,2,3-trimethoxy-5-prop-2-enylbenzene

物化性质

• 密度: 1.011 g/cm3
• 沸点: 279.8ºC at 760 mmHg
• 分子式: C₁₂H₁₆O₃
• 分子量: 208.25400
• 闪点: 92.6ºC
• 精确质量: 208.11000
• PSA: 27.69000
• LogP: 2.44090
• 外观性状: 无色油状液体
• 蒸汽压: 0.00666mmHg at 25°C
• 折射率: 1.496
• 储存条件: 2-8°C，干燥，密封
• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  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:5

  5.互变异构体数量:无

  6.拓扑分子极性表面积:27.7

  7.重原子数量:15

  8.表面电荷:0

  9.复杂度:179

  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

生物活性

• 描述: Elemicin 是一种烯基苯,广泛分布于许多草药和香料中。Elemicin 通过代谢激活抑制硬脂酰辅酶 A 去饱和酶 1 (SCD1)。Elemicin 是芳香族食品中的主要成分之一,具有抗微生物,抗氧化剂和抗病毒活性。Elemicin 具有遗传毒性和致癌性。
• 相关类别:
  研究领域 >> 癌症
  信号通路 >> 代谢酶/蛋白酶 >> 硬脂酰辅酶A去饱和酶(SCD)
  研究领域 >> 感染
• 靶点:

  SCD1[1]

• 参考文献:

  [1]. Yang XN, et al. Metabolic Activation of Elemicin Leads to the Inhibition of Stearoyl-CoA Desaturase 1. Chem Res Toxicol. 2019 Sep 10.

MSDS

Material Safety Data Sheet Section1. Identification of the substance Product Name: Elemicin Synonyms: Section2. Hazards identification Harmful by inhalation, in contact with skin, and if swallowed. Section3. Composition/information on ingredients. Ingredient name:Elemicin CAS number:487-11-6 Section4. First aid measures Skin contact:Immediately wash skin with copious amounts of water for at least 15 minutes while removing contaminated clothing and shoes. If irritation persists, seek medical attention. Eye contact:Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical attention. Inhalation:Remove to fresh air. In severe cases or if symptoms persist, seek medical attention. Ingestion:Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention. Section5. Fire fighting measures In the event of a fire involving this material, alone or in combination with other materials, use dry powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus should be worn. Section6. Accidental release measures Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national standards. Respiratory precaution:Wear approved mask/respirator Hand precaution:Wear suitable gloves/gauntlets Skin protection:Wear suitable protective clothing Eye protection:Wear suitable eye protection Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container for disposal. See section 12. Environmental precautions: Do not allow material to enter drains or water courses. Section7. Handling and storage Handling:This product should be handled only by, or under the close supervision of, those properly qualified in the handling and use of potentially hazardous chemicals, who should take into account the fire, health and chemical hazard data given on this sheet. Store in closed vessels, refrigerated. Storage: Section8. Exposure Controls / Personal protection Engineering Controls: Use only in a chemical fume hood. Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles. General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse. Section9. Physical and chemical properties Appearance:Not specified Boiling point:No data No data Melting point: Flash point:No data Density:No data Molecular formula:C12H16O3 Molecular weight:208.3 Section10. Stability and reactivity Conditions to avoid: Heat, flames and sparks. Materials to avoid: Oxidizing agents. Possible hazardous combustion products: Carbon monoxide. Section11. Toxicological information No data. Section12. Ecological information No data. Section13. Disposal consideration Arrange disposal as special waste, by licensed disposal company, in consultation with local waste disposal authority, in accordance with national and regional regulations. Section14. Transportation information Non-harzardous for air and ground transportation. Section15. Regulatory information No chemicals in this material are subject to the reporting requirements of SARA Title III, Section 302, or have known CAS numbers that exceed the threshold reporting levels established by SARA Title III, Section 313. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

CHEMICAL IDENTIFICATION RTECS NUMBER : CY2801000 CHEMICAL NAME : Benzene, 5-allyl-1,2,3-trimethoxy- CAS REGISTRY NUMBER : 487-11-6 BEILSTEIN REFERENCE NO. : 1912664 LAST UPDATED : 199612 DATA ITEMS CITED : 1 MOLECULAR FORMULA : C12-H16-O3 MOLECULAR WEIGHT : 208.28 HEALTH HAZARD DATA ACUTE TOXICITY DATA MUTATION DATA TEST SYSTEM : Rodent - mouse DOSE/DURATION : 400 mg/kg REFERENCE : CRNGDP Carcinogenesis (London). (Oxford Univ. Press, Pinkhill House, Southfield Road, Eynsham, Oxford OX8 1JJ, UK) V.1- 1980- Volume(issue)/page/year: 5,1613,1984

安全

• 危害码 (欧洲): Xi

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