3-Cyclohexen-1-one,3,5,5-trimethyl-
- 中文别名:Β-异佛尔酮
- 中文释义:3,5,5-三甲基-3-环己烯-1-酮
- 英文别名:3,5,5-trimethylcyclohex-3-en-1-one;
3,3,5-trimethyl-cyclohex-4-en-1-one;
3,5,5-TRIMETHYL-3-CYCLOHEXEN-1-ONE;
3,5,5-trimethylcyclohexa-3-en-1-one;
3-Cyclohexen-1-one,3,5,5-trimethyl;
3,5,5-trimethylcyclohexa-3-en-one;
trimethyl-3,5,5 cyclohexene-3 one-1;
3,5,5-Trimethyl-3-cyclohexen-1-one;
EINECS 207-434-1
- CAS No.:471-01-2
- 分子式:C9H14O
- 分子量:138.20686
- 精确分子量:138.10400
- PSA:17.07000
- InChI:The Key: LKOKKQDYMZUSCG-UHFFFAOYSA-N
- 分子结构式:
物化性质
- 密度:
- 0.905g/cm3
- 沸点:
- 189.2ºC at 760mmHg
- 闪点:
- 64.2ºC
- 折射率:
- 1.455
- 蒸汽压:
- 0.578mmHg at 25°C
- 稳定性相关:
1. 存在于主流烟气中。
- 其它信息:
1. 沸点(ºC):170
2. 相对密度(d204) :0.9083
3.折射率(n20D):1.462
安全信息
- 密度:
- 0.905g/cm3
- 沸点:
- 189.2ºC at 760mmHg
- 闪点:
- 64.2ºC
- 折射率:
- 1.455
- 蒸汽压:
- 0.578mmHg at 25°C
- 稳定性相关:
1. 存在于主流烟气中。
- 其它信息:
1. 沸点(ºC):170
2. 相对密度(d204) :0.9083
3.折射率(n20D):1.462
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- GW7800000
- CHEMICAL NAME :
- 3-Cyclohexen-1-one, 3,5,5-trimethyl-
- CAS REGISTRY NUMBER :
- 471-01-2
- LAST UPDATED :
- 199703
- DATA ITEMS CITED :
- 3
- MOLECULAR FORMULA :
- C9-H14-O
- MOLECULAR WEIGHT :
- 138.23
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- Standard Draize test
- ROUTE OF EXPOSURE :
- Administration onto the skin
- SPECIES OBSERVED :
- Rodent - rabbit
- REFERENCE :
- NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0521606
- TYPE OF TEST :
- Standard Draize test
- ROUTE OF EXPOSURE :
- Administration into the eye
- SPECIES OBSERVED :
- Rodent - rabbit
- REFERENCE :
- NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0521606 ** ACUTE TOXICITY DATA **
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 2950 mg/kg
- TOXIC EFFECTS :
- Brain and Coverings - recordings from specific areas of CNS Gastrointestinal - other changes Liver - other changes
- REFERENCE :
- NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0521606
分子结构与计算化学数据
分子结构数据
1、 摩尔折射率:41.43
2、 摩尔体积(cm3/mol):152.6
3、 等张比容(90.2K):346.2
4、 表面张力(dyne/cm):26.4
5、 极化率(10-24cm3):16.42
计算化学数据
1.疏水参数计算参考值(XlogP):1.6
2.氢键供体数量:0
3.氢键受体数量:1
4.可旋转化学键数量:0
5.互变异构体数量:8
6.拓扑分子极性表面积17.1
7.重原子数量:10
8.表面电荷:0
9.复杂度:187
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: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