1896-62-4

• 常用中文名：反式苯亚甲基丙酮
• 常用英文名：trans-4-phenylbut-3-en-2-one
• CAS号：1896-62-4
• 分子式：C₁₀H₁₀O
• 分子量：146.186
• 相关类别： 化学试剂 有机试剂 脂肪酮(含烯醇)
• 发布时间：2018-02-05 08:00:00
• 更新时间：2024-01-02 16:31:39
• trans-Benzylideneacetone (trans-Benzalacetone) 是革兰氏阴性致病性线虫细菌嗜线虫 (Xenorhabdus nematophila) 的代谢产物,是针对磷脂酶 A2 (PLA2) 的酶抑制剂。trans-Benzylideneacetone 是一种免疫抑制剂。

名称

• 中文名: (E)-苄叉丙酮
• 英文名: trans-benzylideneacetone
• 中文别名: 反式-4-苯基-3-丁烯-2-酮; 反式苯亚甲基丙酮; 苄叉丙酮; 苄叉丙酮
• 英文别名: Benzylideneacetone; benzylidene-2,4,6-trimethylacetophenone; Benzal-3-nitroaniline; trans-4-Phenyl-3-buten-2-one; (E)-4-Phenyl-3-buten-2-one; 2',4',6'-Trimethyl-chalkon; N-benzylidene-3-nitro-aniline; Benzal-m-nitroaniline; mesityl styryl ketone; PhCH=NC6H4-NO2-m; EINECS 204-555-1; ANILINE,N-BENZYLIDENE-m-NITRO; 4-phenylbut-3-en-2-one; Benzylidene acetone; 2',4',6'-trimethyl-chalcone; 3-Buten-2-one, 4-phenyl-; benzalacetomesitylene; MFCD00008779; 4-Phenyl-3-buten-2-one; N-Benzylidene-m-nitroaniline; WLN: WNR CNU1R; (E)-4-Phenylbut-3-en-2-one; trans-Benzylidenacetone; N-Benzyliden-3-nitro-anilin

物化性质

• 密度: 1.0±0.1 g/cm3
• 沸点: 260.8±9.0 °C at 760 mmHg
• 熔点: 38.5-41ºC
• 分子式: C₁₀H₁₀O
• 分子量: 146.186
• 闪点: 65.6±0.0 °C
• 精确质量: 146.073166
• PSA: 17.07000
• LogP: 2.17
• 外观性状: 淡黄色低熔点结晶块
• 蒸汽压: 0.0±0.5 mmHg at 25°C
• 折射率: 1.563
• 储存条件:

  密封储存，储存于阴凉、干燥的库房。避免阳光直射。

• 稳定性: 对光照敏感。避免与不相容材料，光照接触。

  与强氧化剂反应。

• 水溶解性: practically insoluble
• 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：1

  4、 可旋转化学键数量：2

  5、 互变异构体数量：2

  6、 拓扑分子极性表面积（TPSA）：17.1

  7、 重原子数量：11

  8、 表面电荷：0

  9、 复杂度：152

  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：黄色固体

  2. 密度（g/mL,25℃）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：38.5-41

  5. 沸点（ºC,常压）：260-262

  6. 沸点（ºC,11mmHg）：未确定

  7. 折射率(n20/D)：未确定

  8. 闪点（ºC）：122

  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（mmHg,25ºC）：0.009

  12. 饱和蒸气压（kPa,25ºC）：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：微溶于水

生物活性

• 描述: trans-Benzylideneacetone (trans-Benzalacetone) 是革兰氏阴性致病性线虫细菌嗜线虫 (Xenorhabdus nematophila) 的代谢产物,是针对磷脂酶 A2 (PLA2) 的酶抑制剂。trans-Benzylideneacetone 是一种免疫抑制剂。
• 相关类别:
  信号通路 >> 代谢酶/蛋白酶 >> 磷脂
  研究领域 >> 炎症/免疫
• 靶点:

  PLA2

• 体外研究: 苄叉乙酰丙酮(反式苄叉乙酰丙酮；0.005,0.05,0.5,5,50,500,5000μM)抑制甜菜夜蛾幼虫血细胞扩散行为。苄叉丙酮增强苏云金芽孢杆菌对甜菜夜蛾的毒力[1]。
• 参考文献:

  [1]. Kwon B, et al. Benzylideneacetone, an immunosuppressant, enhances virulence of Bacillus thuringiensisagainst beet armyworm (Lepidoptera: Noctuidae). J Econ Entomol. 2008 Feb;101(1):36-41.

MSDS

Name: trans-4-Phenyl-3-buten-2-one p.a. Material Safety Data Sheet Synonym: trans-Benzalacetone; trans-Benzylideneacetone; 3-Buten-2-one, 4-phenyl-, (E)-; Methyl trans-styryl ketone; TPBO; trans-4-Phenylbut-3-en-2-on CAS: 1896-62-4 Section 1 - Chemical Product MSDS Name:trans-4-Phenyl-3-buten-2-one p.a. Material Safety Data Sheet Synonym:trans-Benzalacetone; trans-Benzylideneacetone; 3-Buten-2-one, 4-phenyl-, (E)-; Methyl trans-styryl ketone; TPBO; trans-4-Phenylbut-3-en-2-on Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 1896-62-4 trans-4-Phenyl-3-buten-2-one >99.0 217-587-6 Hazard Symbols: XI Risk Phrases: 36/37/38 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Irritating to eyes, respiratory system and skin.Light sensitive. Potential Health Effects Eye: Causes eye irritation. May cause chemical conjunctivitis. Skin: Causes skin irritation. Ingestion: May cause gastrointestinal irritation with nausea, vomiting and diarrhea. Inhalation: Causes respiratory tract irritation. Can produce delayed pulmonary edema. Chronic: Effects may be delayed. 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. Do NOT use mouth-to-mouth resuscitation. 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 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: Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Avoid generating dusty conditions. Provide ventilation. Section 7 - HANDLING and STORAGE Handling: Remove contaminated clothing and wash before reuse. Avoid contact with eyes, skin, and clothing. Avoid ingestion and inhalation. Store protected from light. Use only in a chemical fume hood. Wash clothing before reuse. Storage: Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Store protected from light. 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# 1896-62-4: 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: Crystals Color: yellowish Odor: coumarin pH: Not available. Vapor Pressure: 0.009 mmHg @ 25 Viscosity: Not available. Boiling Point: 260 - 262 deg C @ 7 Freezing/Melting Point: 39.8 deg C Autoignition Temperature: Not applicable. Flash Point: 122 deg C ( 251.60 deg F) Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Not available. Solubility in water: Negligible. Specific Gravity/Density: Not available. Molecular Formula: C6H5CH=CHCOCH3 Molecular Weight: 146.19 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable at room temperature in closed containers under normal storage and handling conditions. May discolor on exposure to light. Conditions to Avoid: Incompatible materials, light, dust generation, excess heat. Incompatibilities with Other Materials: Direct light, strong oxidizing agents. Hazardous Decomposition Products: Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide. Hazardous Polymerization: Has not been reported. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 1896-62-4: EN0330050 LD50/LC50: Not available. Carcinogenicity: trans-4-Phenyl-3-buten-2-one - Not listed by ACGIH, IARC, or NTP. Other: See actual entry in RTECS for complete information. 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 37/39 Wear suitable gloves and eye/face protection. WGK (Water Danger/Protection) CAS# 1896-62-4: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 1896-62-4 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 1896-62-4 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

毒理学数据: 1、 致突变性 微生物鼠伤寒沙门氏菌突变：300μg/plate； 生态学数据: 对环境有危害，对水体有污染，禁止进入水体。 CHEMICAL IDENTIFICATION RTECS NUMBER : EN0330050 CHEMICAL NAME : 3-Buten-2-one, 4-phenyl-, (E)- CAS REGISTRY NUMBER : 1896-62-4 BEILSTEIN REFERENCE NO. : 0742047 LAST UPDATED : 199712 DATA ITEMS CITED : 2 MOLECULAR FORMULA : C10-H10-O MOLECULAR WEIGHT : 146.20 WISWESSER LINE NOTATION : 1V1U1R HEALTH HAZARD DATA ACUTE TOXICITY DATA MUTATION DATA TYPE OF TEST : Mutation in microorganisms TEST SYSTEM : Bacteria - Salmonella typhimurium DOSE/DURATION : 300 ug/plate REFERENCE : FCTOD7 Food and Chemical Toxicology. (Pergamon Press Inc., Maxwell House, Fairview Park, Elmsford, NY 10523) V.20- 1982- Volume(issue)/page/year: 20,427,1982

安全

• 符号: GHS07
• 信号词: Warning
• 危害声明: H315-H317-H319-H335
• 警示性声明: P261-P280-P305 + P351 + P338
• 个人防护装备: dust mask type N95 (US);Eyeshields;Faceshields;Gloves
• 危害码 (欧洲): Xi:Irritant
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S26-S37/39
• 危险品运输编码: NONH for all modes of transport
• WGK德国: 3
• RTECS号: EN0330050
• 海关编码: 2914399090

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海关

海关编码	2914399090
中文概述	2914399090. 其他不含其他含氧基的芳香酮. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:5.5%. 普通关税:30.0%
申报要素	品名, 成分含量, 用途, 丙酮报明包装
Summary	2914399090. other aromatic ketones without other oxygen function. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:5.5%. General tariff:30.0%