- 中文别名：1,2,3,3A,4,5,6,8A-八氢化-4,8-二甲基-2-(1-甲基乙烯基)-6-奥醇乙酸酯
- 中文释义：1,2,3,3A,4,5,6,8A-八氢化-4,8-二甲基-2-(1-甲基乙烯基)-6-奥醇乙酸酯
- 英文别名：1,2,3,3a,4,5,6,8a-octahydro-2-isopropylidene-4,8-dimethylazulen-6-yl acetate;
6-Azulenol,1,2,3,3A,4,5,6,8A-octahydro-2-isopropylidene-4,8-dimethyl-,acetate;
1,2,3,3a,4,5,6,8a-octahydro-2-isopropylidene;
Einecs 204-225-7;
1,2,3,3a,4,5,6,8a-Octahydro-2-isopropyliden-4,8-dimethylazulen-6-ylacetat - cas No.：117-98-6
- 分子式：C17H26O2
- 分子量：263.44
- 精确分子量：262.19300
- PSA：26.30000
- InChI：The Key: UAVFEMBKDRODDE-UHFFFAOYSA-N
- 分子结构式：
物化性质
- 密度：
- 0.99g/cm3
- 沸点：
- 335.3ºC at 760mmHg
- 闪点：
- 149.9ºC
- 折射率：
- 1.501
- 蒸汽压：
- 0.00012mmHg at 25°C
- 存储条件/存储方法：
- 库房通风低温干燥
安全信息
- 密度：
- 0.99g/cm3
- 沸点：
- 335.3ºC at 760mmHg
- 闪点：
- 149.9ºC
- 折射率：
- 1.501
- 蒸汽压：
- 0.00012mmHg at 25°C
- 存储条件/存储方法：
- 库房通风低温干燥
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- CO4870000
- CHEMICAL NAME :
- 6-Azulenol, 1,2,3,3a,4,5,6,8a-octahydro-2-isopropylidene-4,8-dime thyl-, acetate
- CAS REGISTRY NUMBER :
- 117-98-6
- LAST UPDATED :
- 199701
- DATA ITEMS CITED :
- 6
- MOLECULAR FORMULA :
- C17-H26-O2
- MOLECULAR WEIGHT :
- 262.43
- WISWESSER LINE NOTATION :
- L57 CY FUTJ CUY F1 HOV1 K1
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: 12,1011,1974 ** 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: 12,1011,1974
- 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: 12,1011,1974 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA ***NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 83545 No. of Facilities: 39 (estimated) No. of Industries: 2 No. of Occupations: 3 No. of Employees: 261 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 83545 No. of Facilities: 323 (estimated) No. of Industries: 2 No. of Occupations: 2 No. of Employees: 1811 (estimated) No. of Female Employees: 1811 (estimated)
- 毒理学数据：
皮肤-兔子 500 毫克/24小时 中度。
分子结构与计算化学数据
分子结构数据
1、 摩尔折射率：77.57
2、 摩尔体积（cm3/mol）：262.9
3、 等张比容（90.2K）：633.3
4、 表面张力（dyne/cm）：33.6
5、 极化率（10-24cm3）：30.75
计算化学数据
1.疏水参数计算参考值（XlogP）:3.6
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:2
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:19
8.表面电荷:0
9.复杂度:427
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:4
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