2-仲丁氧基乙醇

2-仲丁氧基乙醇 基本信息
CAS号 7795-91-7 分子式 C6H14O2
分子量 118.17400 精确质量  118.09900
PSA  29.46000 LogP  0.79380

基本信息 展开↓

CAS号:
7795-91-7
3D弹球模型:
立即前往扯扯看
分子式:
C6H14O2
分子量:
118.17400
中文名称:
2-仲丁氧基乙醇
英文名称:
2-butan-2-yloxyethanol
中文别名:
2-仲丁氧基乙醇;
2-(1-甲基丙氧基)乙醇
英文别名:
2-butan-2-yloxyethanol;
Aethylenglykol-mono-sec.-butylaether;
Aethylenglykol-mono-sek.-butylaether;
2-sec-Butoxy-aethanol;
Ethylene glycol mono-sec-butyl ether;
2-sec-Butoxyethanol;
Ethanol,2-sec-butoxy
精确分子量/精确质量:
118.09900
极性分子表面积/PSA:
29.46000
油水分配系数/LogP:

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值,反映了物质在油水两相中的分配情况。其中、LogP值越大,说明该物质越亲油;反之,LogP值越小,则说明该物质越亲水。
InChI:
The Key: HUWFDQSAXOIUNP-UHFFFAOYSA-N

物化性质展开↓

密度:
0.896g/cm3
沸点:
157.8ºC at 760 mmHg
闪点:
50.2ºC
折射率:
1.416

安全信息展开↓

海关代码:
2909499000

合成路线查看所有的合成路线

  • 107-21-1

    乙二醇

  • +

  • 78-93-3

    2-丁酮

  • ~84%

  • 7795-91-7

    2-仲丁氧基乙醇

  • 107-01-7

    2-丁烯

  • +

  • 7664-93-9

    硫酸

  • +

  • 107-21-1

    乙二醇

  • 7795-91-7

    2-仲丁氧基乙醇

  • 497-26-7

    2-甲基-1,3-二氧戊环

  • +

  • 74-86-2

    乙炔

  • 7795-91-7

    2-仲丁氧基乙醇

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
KJ8660000
CHEMICAL NAME :
Ethanol, 2-sec-butoxy-
CAS REGISTRY NUMBER :
7795-91-7
LAST UPDATED :
199712
DATA ITEMS CITED :
6
MOLECULAR FORMULA :
C6-H14-O2
MOLECULAR WEIGHT :
118.20
WISWESSER LINE NOTATION :
Q2OY2&1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

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: OTS0539374 ** ACUTE TOXICITY DATA **
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
790 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
SCCUR* Shell Chemical Company. Unpublished Report. (2401 Crow Canyon Rd., San Romon, CA 94583) Volume(issue)/page/year: -,5,1961
TYPE OF TEST :
LC - Lethal concentration
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>1717 ppm/6H
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0539373
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1660 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
SCCUR* Shell Chemical Company. Unpublished Report. (2401 Crow Canyon Rd., San Romon, CA 94583) Volume(issue)/page/year: -,5,1961
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
750 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Lungs, Thorax, or Respiration - dyspnea Skin and Appendages - dermatitis, other (after systemic exposure)
REFERENCE :
NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0539374

海关数据查看详细

中国海关编码:2909499000

概述:
2909499000 其他醚醇及其卤化、磺化、硝化或亚硝化衍生物. 增值税率:17.0% 退税率:9.0% 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
摘要/Summary:
2909499000. ether-alcohols and their halogenated, sulphonated, nitrated or nitrosated derivatives. 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展开↓

计算化学数据


1.疏水参数计算参考值(XlogP):0.7

2.氢键供体数量:1

3.氢键受体数量:2

4.可旋转化学键数量:4

5.互变异构体数量:无

6.拓扑分子极性表面积:29.5

7.重原子数量:8

8.表面电荷:0

9.复杂度:45.8

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:1

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

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