丙酸三环癸烯酯

丙酸三环癸烯酯 基本信息
CAS号 17511-60-3 分子式 C13H18O2
分子量 206.28100 精确质量  206.13100
PSA  26.30000 LogP  2.54030

基本信息 展开↓

CAS号:
17511-60-3
3D弹球模型:
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分子式:
C13H18O2
分子量:
206.28100
中文名称:
丙酸三环癸烯酯
英文名称:
Herbal Propionate
中文别名:
丙酸三环癸烯酯;
3A,4,5,67,7A-六氢-4,7-亚甲基-1H-茚-6-醇丙酸酯
英文别名:
Herbal Propionate;
Dicyclopentenyl propionate;
Cyclaprop
精确分子量/精确质量:
206.13100
极性分子表面积/PSA:
26.30000
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:
241-514-7
InChI:
InChI=1/C13H18O2/c1-2-13(14)15-12-7-8-6-11(12)10-5-3-4-9(8)10/h3-4,8-12H,2,5-7H2,1H3

物化性质展开↓

密度:
1.1 g/cm3
沸点:
276.2ºC at 760 mmHg
闪点:
112.9ºC
折射率:
1.531
蒸汽压:
0.00488mmHg at 25°C

安全信息展开↓

海关代码:
2915509000

合成路线查看所有的合成路线

  • 1755-01-7

    (3aα,4α,7α,7aα)-3a,4,7,7a-四氢-4,7-亚甲基-1H-茚

  • +

  • 802294-64-0

    C2H5CO2H

  • 17511-60-3

    丙酸三环癸烯酯

  • +

  • 67634-24-6

    3A,4,5,6,7,7A-六氢-4,7-亚甲基-1H-茚-5-醇丙酸酯

  • 123-62-6

    丙酸酐

  • +

  • 77-73-6

    双环戊二烯

  • 17511-60-3

    丙酸三环癸烯酯

  • +

  • 67634-24-6

    3A,4,5,6,7,7A-六氢-4,7-亚甲基-1H-茚-5-醇丙酸酯

  • 933-60-8

    EXO-DICYCLOPENTADIENE

  • +

  • 802294-64-0

    C2H5CO2H

  • 17511-60-3

    丙酸三环癸烯酯

  • +

  • 67634-24-6

    3A,4,5,6,7,7A-六氢-4,7-亚甲基-1H-茚-5-醇丙酸酯

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
PC0470000
CHEMICAL NAME :
4,7-Methanoindene-6-carboxylic acid, 3a,4,5,6,7,7a-hexahydro-, ethyl ester
CAS REGISTRY NUMBER :
17511-60-3
LAST UPDATED :
199701
DATA ITEMS CITED :
5
MOLECULAR FORMULA :
C13-H18-O2
MOLECULAR WEIGHT :
206.31
WISWESSER LINE NOTATION :
L C555 A DUTJ IOV2

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
REFERENCE :
FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 17,911,1979 ** ACUTE TOXICITY DATA **
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>5 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 17,911,1979
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 :
FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 17,911,1979 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X2425 No. of Facilities: 1210 (estimated) No. of Industries: 2 No. of Occupations: 3 No. of Employees: 10018 (estimated) No. of Female Employees: 4413 (estimated)

海关数据查看详细

中国海关编码:2915509000

概述:
2915509000 丙酸盐和酯. 增值税率:17.0% 退税率:9.0% 监管条件:AB(入境货物通关单,出境货物通关单) 最惠国关税:5.5% 普通关税:30.0%
申报要素:
品名, 成分含量, 用途
监管条件:
A.入境货物通关单B.出境货物通关单
检验检疫:
R.进口食品卫生监督检验S.出口食品卫生监督检验M.进口商品检验N.出口商品检验
摘要/Summary:
2915509000 propionic acid, its salts and esters。supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward)。VAT:17.0%。tax rebate rate:9.0%。MFN tariff:5.5%。general tariff:30.0%

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):2.6

2.氢键供体数量:0

3.氢键受体数量:2

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:26.3

7.重原子数量:15

8.表面电荷:0

9.复杂度:308

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:5

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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    (3aα,4α,7α,7aα)-3a,4,7,7a-四氢-4,7-亚甲基-1H-茚

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