甲基丁基硝基胺

甲基丁基硝基胺 基本信息
CAS号 7068-83-9 分子式 C5H12N2O
分子量 116.16200 精确质量 　116.09500
PSA 　32.67000 LogP 　1.39970
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目录
基本信息 物化性质 安全信息 合成路线 毒性 结构与计算数据 上下游

基本信息 展开↓

CAS号：
7068-83-9
3D弹球模型：
立即前往扯扯看
分子式：
C5H12N2O
分子量：
116.16200
中文名称：
甲基丁基硝基胺
英文名称：
METHYLBUTYLNITROSAMINE
中文别名：
甲基丁基硝基胺
英文别名：
METHYLBUTYLNITROSAMINE;
Methyl-butyl-nitrosamin;
methyl-n-butylnitrosamine;
N-nitroso-N-methylbutylamine;
nitrosomethyl-n-butylamine;
Butyl-methyl-nitroso-amin;
butyl-methyl-nitroso-amine;
N-butyl-N-methyl-nitrosamine;
NITROSOMETHYLBUTYLAMINE;
mbna;
butylmethylnitrosamine;
N-Methyl-N-butylnitrosamine;
N-butyl-N-methylnitrous amide;
N-NITROSO-METHYLBUTYLAMINE;
N-NITROSOBUTYLMETHYLAMINE
精确分子量/精确质量：
116.09500
极性分子表面积/PSA：
32.67000
油水分配系数/LogP：

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
BRN：
1701369
InChI：
The Key: PKTSCJXWLVREKX-UHFFFAOYSA-N

物化性质展开↓

密度：
0.93 g/mL(lit.)
沸点：
193.6ºC at 760 mmHg
闪点：
70.9ºC
折射率：
1.447
稳定性相关：

1. 存在于烟叶、烟气中。

其它信息：

1. 性状：黄色液体。

2. 沸点（ºC）：198，56ºC（0.2kpa）

3. 相对密度(d204)   ：0.9289

安全信息展开↓

WGK_Germany：
3
德国有关水污染物质的分类清单
危险类别码：
45-46-26/27/28
RTECS号：
EO5425000
危险标志：
T+

合成路线查看所有的合成路线

  • 110-68-9

    甲基丁胺

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    ~72%

  • 7068-83-9

    甲基丁基硝基胺

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
EO5425000
CHEMICAL NAME :
Butylamine, N-methyl-N-nitroso-
CAS REGISTRY NUMBER :
7068-83-9
BEILSTEIN REFERENCE NO. :
1701369
LAST UPDATED :
199612
DATA ITEMS CITED :
25
MOLECULAR FORMULA :
C5-H12-N2-O
MOLECULAR WEIGHT :
116.19
WISWESSER LINE NOTATION :
ONN4&1

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 :
130 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LC50 - Lethal concentration, 50 percent kill
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
90 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
120 mg/kg
TOXIC EFFECTS :
Lungs, Thorax, or Respiration - other changes Liver - other changes
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
90 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
25 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
10 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
128 mg/kg/20W-I
TOXIC EFFECTS :
Tumorigenic - equivocal tumorigenic agent by RTECS criteria Gastrointestinal - tumors
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
31 mg/kg/30W-1
TOXIC EFFECTS :
Tumorigenic - equivocal tumorigenic agent by RTECS criteria Sense Organs and Special Senses (Olfaction) - tumors
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
150 mg/kg/30W-I
TOXIC EFFECTS :
Tumorigenic - equivocal tumorigenic agent by RTECS criteria Gastrointestinal - tumors
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
182 mg/kg/1Y-C
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Sense Organs and Special Senses (Olfaction) - tumors Gastrointestinal - tumors
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
90 mg/kg/50W-I
TOXIC EFFECTS :
Tumorigenic - equivocal tumorigenic agent by RTECS criteria Sense Organs and Special Senses (Olfaction) - tumors Gastrointestinal - tumors
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - hamster
DOSE/DURATION :
604 mg/kg/23W-I
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Sense Organs and Special Senses (Olfaction) - tumors Liver - tumors
TYPE OF TEST :
TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
69 mg/kg/23W
TOXIC EFFECTS :
Tumorigenic - equivocal tumorigenic agent by RTECS criteria Gastrointestinal - tumors
TYPE OF TEST :
TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
100 mg/kg/24W-I
TOXIC EFFECTS :
Tumorigenic - equivocal tumorigenic agent by RTECS criteria Sense Organs and Special Senses (Olfaction) - tumors
TYPE OF TEST :
TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
69 mg/kg/23W-I
TOXIC EFFECTS :
Tumorigenic - equivocal tumorigenic agent by RTECS criteria Gastrointestinal - tumors
TYPE OF TEST :
TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
160 mg/kg/20W-I
TOXIC EFFECTS :
Tumorigenic - equivocal tumorigenic agent by RTECS criteria Sense Organs and Special Senses (Olfaction) - tumors Gastrointestinal - tumors
TYPE OF TEST :
TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
160 mg/kg/20W-I
TOXIC EFFECTS :
Tumorigenic - equivocal tumorigenic agent by RTECS criteria Gastrointestinal - tumors Blood - tumors
TYPE OF TEST :
TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
128 mg/kg/20W-I
TOXIC EFFECTS :
Tumorigenic - equivocal tumorigenic agent by RTECS criteria Gastrointestinal - tumors

MUTATION DATA

TYPE OF TEST :
Phage inhibition capacity
TEST SYSTEM :
Bacteria - Escherichia coli
DOSE/DURATION :
100 mg/L
REFERENCE :
TCMUE9 Topics in Chemical Mutagenesis. (Plenum Pub. Corp., 233 Spring Street, New York, NY 10013) V.1- 1984- Volume(issue)/page/year: 1,91,1984

分子结构与计算化学数据展开↓

分子结构数据

1、  摩尔折射率：33.07

2、  摩尔体积（cm3/mol）：123.7

3、  等张比容（90.2K）：291.9

4、  表面张力（dyne/cm）：30.9

5、  极化率（10-24cm3）：13.11

计算化学数据

1.疏水参数计算参考值（XlogP）:1.4

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:3

5.互变异构体数量:无

6.拓扑分子极性表面积32.7

7.重原子数量:8

8.表面电荷:0

9.复杂度:65.4

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

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