1-Pentanol,2,2,4-trimethyl-
- 中文别名：2,2,4-三甲基-1-戊醇
- 中文释义：2,2,4-三甲基-1-戊醇;2.2.4-三甲基-1-戊醇
- 英文别名：2.2.4-TRIMETHYL-1-PENTANOL;
2,2,4-trimethylpentanol;
diisobutyl alcohol;
2,2,4-trimethyl-pentan-1-ol;
2,2,4-Trimethylpentane-1-ol;
2,2,4-trimethyl-1-pentano;
2,2,4-TRIMETHYL-1-PENTANOL
- CAS No.：123-44-4
- 分子式：
C8H18O
- 分子量：130.26
- 精确分子量：130.13600
- PSA：20.23000
- InChI：InChI=1/C8H18O/c1-7(2)5-8(3,4)6-9/h7,9H,5-6H2,1-4H3
- 分子结构式：
物化性质
- 密度：
- 0.821 g/cm3
- 沸点：
- 157.9ºC at 760 mmHg
- 闪点：
- 56.6ºC
- 折射率：
- 1.425
- 蒸汽压：
- 0.961mmHg at 25°C
安全信息
- 密度：
- 0.821 g/cm3
- 沸点：
- 157.9ºC at 760 mmHg
- 闪点：
- 56.6ºC
- 折射率：
- 1.425
- 蒸汽压：
- 0.961mmHg at 25°C
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- SA7700000
- CHEMICAL NAME :
- 1-Pentanol, 2,2,4-trimethyl-
- CAS REGISTRY NUMBER :
- 123-44-4
- BEILSTEIN REFERENCE NO. :
- 1697386
- LAST UPDATED :
- 199710
- DATA ITEMS CITED :
- 5
- MOLECULAR FORMULA :
- C8-H18-O
- MOLECULAR WEIGHT :
- 130.26
- WISWESSER LINE NOTATION :
- Q1X1&1&1Y1&1
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- Standard Draize test
- ROUTE OF EXPOSURE :
- Administration onto the skin
- SPECIES OBSERVED :
- Rodent - rabbit
- REFERENCE :
- ATDAEI Acute Toxicity Data. Journal of the American College of Toxicology, Part B. (Mary Ann Liebert, Inc., 1651 Third Ave., New York, NY 10128) V.1- 1990- Volume(issue)/page/year: 1,194,1992
- TYPE OF TEST :
- Standard Draize test
- ROUTE OF EXPOSURE :
- Administration into the eye
- SPECIES OBSERVED :
- Rodent - rabbit
- REFERENCE :
- ATDAEI Acute Toxicity Data. Journal of the American College of Toxicology, Part B. (Mary Ann Liebert, Inc., 1651 Third Ave., New York, NY 10128) V.1- 1990- Volume(issue)/page/year: 1,194,1992 ** ACUTE TOXICITY DATA **
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 2140 uL/kg
- TOXIC EFFECTS :
- Sense Organs and Special Senses (Eye) - ptosis Behavioral - somnolence (general depressed activity) Behavioral - ataxia
- REFERENCE :
- ATDAEI Acute Toxicity Data. Journal of the American College of Toxicology, Part B. (Mary Ann Liebert, Inc., 1651 Third Ave., New York, NY 10128) V.1- 1990- Volume(issue)/page/year: 1,194,1992
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Administration onto the skin
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- 2830 uL/kg
- TOXIC EFFECTS :
- Behavioral - somnolence (general depressed activity) Gastrointestinal - changes in structure or function of salivary glands Kidney, Ureter, Bladder - other changes in urine composition
- REFERENCE :
- ATDAEI Acute Toxicity Data. Journal of the American College of Toxicology, Part B. (Mary Ann Liebert, Inc., 1651 Third Ave., New York, NY 10128) V.1- 1990- Volume(issue)/page/year: 1,194,1992
海关数据
中国海关编码：2905199090
- 概述：
- 2905199090. 其他饱和一元醇. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 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, 包装
- 摘要/Summary：
- 2905199090. saturated monohydric alcohols. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:5.5%. General tariff:30.0%
分子结构与计算化学数据
分子结构数据
1、 摩尔折射率：40.57
2、 摩尔体积（cm3/mol）：158.5
3、 等张比容（90.2K）：359.6
4、 表面张力（dyne/cm）：26.4
5、 极化率（10-24cm3）：16.08
计算化学数据
1.疏水参数计算参考值（XlogP）:2.4
2.氢键供体数量:1
3.氢键受体数量:1
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20.2
7.重原子数量:9
8.表面电荷:0
9.复杂度:74.6
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
