9-Undecenoic acid,methyl ester
- 中文别名：9-十一烯酸甲酯
- 中文释义：9-十一烯酸甲酯;十一烯酸甲酯
- 英文别名：(4-fluorophenyl)-[2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methanone;
methyl 9-undecenoate
- CAS No.：5760-50-9
- 分子式：
C12H22O2
- 分子量：198.3
- 精确分子量：198.16200
- PSA：26.30000
- InChI：The Key: RHRCWCJKYPOGNT-UHFFFAOYSA-N
- 分子结构式：
物化性质
- 密度：
- 0.886g/cm3
- 沸点：
- 252.8ºC at 760 mmHg
- 闪点：
- 84.3ºC
- 折射率：
- 1.444
安全信息
- 密度：
- 0.886g/cm3
- 沸点：
- 252.8ºC at 760 mmHg
- 闪点：
- 84.3ºC
- 折射率：
- 1.444
毒理性
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
分子结构与计算化学数据
计算化学数据
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
