5760-50-9

• 常用中文名：9-十一烯酸甲酯
• 常用英文名：methyl undecylenate
• CAS号：5760-50-9
• 分子式：C₁₂H₂₂O₂
• 分子量：198.30200
• 发布时间：2018-08-10 19:46:32
• 更新时间：2025-08-25 10:23:25

名称

• 中文名: 9-十一烯酸甲酯
• 英文名: (4-fluorophenyl)-[2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methanone
• 中文别名: 十一烯酸甲酯
• 英文别名: methyl 9-undecenoate

物化性质

• 密度: 0.886g/cm3
• 沸点: 252.8ºC at 760 mmHg
• 分子式: C₁₂H₂₂O₂
• 分子量: 198.30200
• 闪点: 84.3ºC
• 精确质量: 198.16200
• PSA: 26.30000
• LogP: 3.46620
• 折射率: 1.444
• 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:5

  4.可旋转化学键数量:2

  5.互变异构体数量:无

  6.拓扑分子极性表面积:69.4

  7.重原子数量:25

  8.表面电荷:0

  9.复杂度:482

  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:1

  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

毒性和生态

CHEMICAL IDENTIFICATION RTECS NUMBER : YQ2978800 CHEMICAL NAME : 9-Undecenoic acid, methyl ester CAS REGISTRY NUMBER : 5760-50-9 LAST UPDATED : 199712 DATA ITEMS CITED : 4 MOLECULAR FORMULA : C12-H22-O2 MOLECULAR WEIGHT : 198.34 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : Standard Draize test ROUTE OF EXPOSURE : Administration onto the skin SPECIES OBSERVED : Rodent - rabbit REFERENCE : FCTOD7 Food and Chemical Toxicology. (Pergamon Press Inc., Maxwell House, Fairview Park, Elmsford, NY 10523) V.20- 1982- Volume(issue)/page/year: 20,767,1982 ** ACUTE TOXICITY DATA ** TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 3 gm/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : FCTOD7 Food and Chemical Toxicology. (Pergamon Press Inc., Maxwell House, Fairview Park, Elmsford, NY 10523) V.20- 1982- Volume(issue)/page/year: 20,767,1982 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Administration onto the skin SPECIES OBSERVED : Rodent - rabbit DOSE/DURATION : >5 gm/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : FCTOD7 Food and Chemical Toxicology. (Pergamon Press Inc., Maxwell House, Fairview Park, Elmsford, NY 10523) V.20- 1982- Volume(issue)/page/year: 20,767,1982

合成路线

187737-37-7 8001-22-7 ~% 872-05-9 2244-02-2 详细

文献：MATERIA, INC.; SCHRODI, Yann; PEDERSON, Richard, L.; KAIDO, Hiroki; TUPY, Michael, J. Patent: WO2008/46106 A2, 2008 ; Location in patent: Page/Page column 41-42; 48 ;

187737-37-7 8001-22-7 ~% 693-61-8 872-05-9 详细

文献：MATERIA, INC.; SCHRODI, Yann; PEDERSON, Richard, L.; KAIDO, Hiroki; TUPY, Michael, J. Patent: WO2008/46106 A2, 2008 ; Location in patent: Page/Page column 41-42; 46-47 ;