4,7-Methano-1H-inden-6-ol,3a,4,5,6,7,7a-hexahydro-, 6-propanoate
- 中文别名：丙酸三环癸烯酯
- 中文释义：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
- CAS No.：17511-60-3
- 分子式：C13H18O2
- 分子量：206.28100
- 精确分子量：206.13100
- PSA：26.30000
- 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
- 分子结构式：
物化性质
- 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
- 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
毒理性
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
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
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
