cas号： 25161-41-5 ，名称：醋戊曲酯的性质/作用/用途-化学加百科

醋戊曲酯

醋戊曲酯基本信息
CAS号	25161-41-5	分子式	C24H32O10
分子量	480.50500	精确质量	480.20000
PSA	126.96000	LogP	2.34780

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基本信息物化性质毒性结构与计算数据

基本信息展开↓

CAS号：: 25161-41-5
3D弹球模型：: 立即前往扯扯看
分子式：: C24H32O10
分子量：: 480.50500
中文名称：: 醋戊曲酯
英文名称：: [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-acetyloxy-3-methylbutanoate
中文别名：: 醋戊曲酯;
乙酰缬草三酯;
醋环氧戊喃
英文别名：: [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-acetyloxy-3-methylbutanoate;
Acetovaltrate;
Acetoxyvaltrate;
Acevaltratum;
EINECS 246-685-1;
Acevaltrate
精确分子量/精确质量：: 480.20000
极性分子表面积/PSA：: 126.96000
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。
EINECS：: 246-685-1
InChI：: InChI=1/C24H32O10/c1-13(2)7-19(27)33-22-21-17(16(11-30-22)10-29-14(3)25)8-18(24(21)12-31-24)32-20(28)9-23(5,6)34-15(4)26/h8,11,13,18,21-22H,7,9-10,12H2,1-6H3/t18-,21+,22-,24+/m0/s1

物化性质展开↓

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

毒理性展开↓

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

分子结构与计算化学数据展开↓

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