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5-乙基-2-甲基哌啶
- 基本信息
- 物化性质
- 安全信息
- 毒理性
- 结构与计算化学
- 表征图谱
5-乙基-2-甲基哌啶 基本信息
- 中文名称：
- 5-乙基-2-甲基哌啶
- 中文别名：
- 5-乙基-2-甲基哌啶
- 英文名称：
- Piperidine,5-ethyl-2-methyl-
- 英文别名：
- 5-ETHYL-2-METHYLPIPERIDINE;
5-ethyl-2-methyl-piperidine;
2-Methyl-5-aethyl-piperidin;
EINECS 203-249-5;
2-Pipecoline,5-ethyl;
Copellidine;
Copellidin;
3-Ethyl-6-methylpiperidine;
2-methyl-5-ethyl piperidine;
5-Aethyl-2-methyl-piperidin;
Piperidine,5-ethyl-2-methyl
- CAS No.：
- 104-89-2
- 分 子 式：
- C8H17N
- 分 子 量：
- 127.26
- 精确分子量：
- 127.13600
- PSA：
- 12.03000
- EINECS：
- 203-249-5
- InChI：
- The Key: XOFNHZHCGBPVGJ-UHFFFAOYSA-N
- 安全术语：
- Poison by subcutaneous route. Moderately toxic by ingestion, skin contact, and inhalation. A severe skin and eye irritant. When heated to decomposition it emits toxic fumes of NOx.
- 分子结构式：
-
- SDS：
- 查看
5-乙基-2-甲基哌啶 物化性质
- 密度：
- 0.794 g/cm3
- 沸点：
- 164ºC at 760 mmHg
- 闪点：
- 44.2ºC
- 折射率：
- 1.419
- 蒸汽压：
- 2.01mmHg at 25°C
5-乙基-2-甲基哌啶 毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- TN0350000
- CHEMICAL NAME :
- Piperidine, 5-ethyl-2-methyl-
- CAS REGISTRY NUMBER :
- 104-89-2
- BEILSTEIN REFERENCE NO. :
- 0079909
- LAST UPDATED :
- 199806
- DATA ITEMS CITED :
- 5
- MOLECULAR FORMULA :
- C8-H17-N
- MOLECULAR WEIGHT :
- 127.26
- WISWESSER LINE NOTATION :
- T6MTJ B1 E2
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 540 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- AMIHBC AMA Archives of Industrial Hygiene and Occupational Medicine.
(Chicago, IL) V.2-10, 1950-54. For publisher information, see AEHLAU.
Volume(issue)/page/year: 10,61,1954
- TYPE OF TEST :
- LCLo - Lowest published lethal concentration
- ROUTE OF EXPOSURE :
- Inhalation
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 250 ppm/4H
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- AMIHBC AMA Archives of Industrial Hygiene and Occupational Medicine.
(Chicago, IL) V.2-10, 1950-54. For publisher information, see AEHLAU.
Volume(issue)/page/year: 10,61,1954
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Administration onto the skin
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- 630 uL/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- AMIHBC AMA Archives of Industrial Hygiene and Occupational Medicine.
(Chicago, IL) V.2-10, 1950-54. For publisher information, see AEHLAU.
Volume(issue)/page/year: 10,61,1954
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- 100 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- BDCGAS Berichte der Deutschen Chemischen Gesellschaft. (Leipzig, Ger. Dem.
Rep.) V.1-61, 1868-1928. For publisher information, see CHBEAM.
Volume(issue)/page/year: 34,2408,1901
5-乙基-2-甲基哌啶 分子结构与计算化学数据
分子结构数据
1、 摩尔折射率：40.44
2、 摩尔体积（cm3/mol）：160.0
3、 等张比容（90.2K）：356.4
4、 表面张力（dyne/cm）：24.6
5、 极化率（10-24cm3）：16.03
计算化学数据
1.疏水参数计算参考值（XlogP）:1.9
2.氢键供体数量:1
3.氢键受体数量:1
4.可旋转化学键数量:1
5.互变异构体数量:无
6.拓扑分子极性表面积12
7.重原子数量:9
8.表面电荷:0
9.复杂度:80.6
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:2
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
