1,3-Dioxolane-4-methanol,2-(phenylmethyl)-
- 中文别名：2-苯甲基-1,3-二氧戊环-4-甲醇
- 中文释义：2-苯甲基-1,3-二氧戊环-4-甲醇
- 英文别名：(2-Benzyl-1,3-dioxolan-4-yl)methanol;
2-benzyl-1,3-dioxolan-4-ylmethanol;
1,3-Dioxolane-4-methanol, 2-(phenylmethyl)-;
PHENYLACETALDEHYDEGLYCEROLACETAL;
2-(phenylmethyl)-1,3-Dioxolane-4-methanol;
2-(phenylmethyl)-3-dioxolane-4-methanol;
2-benzyl-3-dioxolane-4-methanol;
2-benzyl-4-hydroxymethyl-1,3-dioxane;
2-benzyl-4-hydroxymethyl-3-dioxolane
- CAS No.：5694-72-4
- 分子式：
C11H14O3
- 分子量：194.22706
- 精确分子量：194.09400
- PSA：38.69000
- 分子结构式：
物化性质
- 密度：
- 1.158g/cm3
- 沸点：
- 316.9ºC at 760mmHg
- 闪点：
- 156.5ºC
安全信息
- 密度：
- 1.158g/cm3
- 沸点：
- 316.9ºC at 760mmHg
- 闪点：
- 156.5ºC
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- JH8400000
- CHEMICAL NAME :
- 1,3-Dioxolane-4-methanol, 2-benzyl-
- CAS REGISTRY NUMBER :
- 5694-72-4
- LAST UPDATED :
- 199701
- DATA ITEMS CITED :
- 4
- MOLECULAR FORMULA :
- C11-H14-O3
- MOLECULAR WEIGHT :
- 194.25
- WISWESSER LINE NOTATION :
- T5O COTJ B1R& D1Q
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: 14,829,1976 ** ACUTE TOXICITY DATA **
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 1720 mg/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: 14,829,1976
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 523 mg/kg
- TOXIC EFFECTS :
- Peripheral Nerve and Sensation - flaccid paralysis without anesthesia (usually neuromuscular blockage)
- REFERENCE :
- AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4- 1898- Volume(issue)/page/year: 85,474,1951
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）:1.2
2.氢键供体数量:1
3.氢键受体数量:3
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:38.7
7.重原子数量:14
8.表面电荷:0
9.复杂度:166
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:2
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
