醋戊曲酯

密度：

1.26g/cm3

沸点：

538.7ºC at 760mmHg

闪点：

229ºC

折射率：

1.53

蒸汽压：

1.13E-11mmHg at 25°C

CHEMICAL IDENTIFICATION

RTECS NUMBER :

EK7713300

CHEMICAL NAME :

Butanoic acid, 3-(acetyloxy)-3-methyl-, 4-((acetyloxy)methyl)-6,7a-dihydro-1-(3-methyl-1- oxobutoxy)spiro(cyclopenta(c)pyran-7(1H),2'-oxiran)-6 -yl ester, (1S-(1-alpha,6-alpha,7-beta, 7a-alpha))-

CAS REGISTRY NUMBER :

25161-41-5

LAST UPDATED :

199703

DATA ITEMS CITED :

3

MOLECULAR FORMULA :

C24-H32-O10

MOLECULAR WEIGHT :

480.56

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

65 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

USXXAM United States Patent Document. (U.S. Patent Office, Box 9, Washington, DC 20231) Volume(issue)/page/year: #3869476

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

7500 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

USXXAM United States Patent Document. (U.S. Patent Office, Box 9, Washington, DC 20231) Volume(issue)/page/year: #3869476

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

70 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

USXXAM United States Patent Document. (U.S. Patent Office, Box 9, Washington, DC 20231) Volume(issue)/page/year: #3869476

计算化学数据

1.疏水参数计算参考值（XlogP）:0.9

2.氢键供体数量:0

3.氢键受体数量:10

4.可旋转化学键数量:13

5.互变异构体数量:无

6.拓扑分子极性表面积:127

7.重原子数量:34

8.表面电荷:0

9.复杂度:915

10.同位素原子数量:0

11.确定原子立构中心数量:4

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