异癸醇

异癸醇 基本信息
CAS号 25339-17-7 分子式 C10H22O
分子量 158.28100 精确质量  158.16700
PSA  20.23000 LogP  2.97530

基本信息 展开↓

CAS号:
25339-17-7
分子式:
C10H22O
分子量:
158.28100
中文名称:
异癸醇
英文名称:
Isodecanol
中文别名:
异癸醇
英文别名:
Isodecanol;
DECANOL MIXTURE OF ISOMERS;
isodecyl;
DECANOL-ISOMERENGEMISCH;
Isodesyl alcohol;
isodecylalcohol(mixedisomers);
8-Methylnonane-1-ol;
Isodecyl alcohol
精确分子量/精确质量:
158.16700
极性分子表面积/PSA:
20.23000
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。
EINECS:
246-869-1

物化性质展开↓

外观与性状:
无色液体带有一种温和酒精气味
密度:
0.826g/cm3
熔点:
7ºC
沸点:
213.4ºC at 760mmHg
闪点:
87.1ºC
折射率:
n20/D 1.440
蒸汽压:
0.0365mmHg at 25°C

安全信息展开↓

包装等级:
III
危险类别码:
R36
安全说明:
26-36
危险标志:
Xi: Irritant;

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
NR0960000
CHEMICAL NAME :
Isodecyl alcohol
CAS REGISTRY NUMBER :
25339-17-7
LAST UPDATED :
199710
DATA ITEMS CITED :
8
MOLECULAR FORMULA :
C10-H22-O
MOLECULAR WEIGHT :
158.32
WISWESSER LINE NOTATION :
Q7Y1&1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
Open irritation test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
REFERENCE :
UCDS** Union Carbide Data Sheet. (Union Carbide Corp., 39 Old Ridgebury Rd., Danbury, CT 06817) Volume(issue)/page/year: 4/1/1968 ** ACUTE TOXICITY DATA **
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
6500 uL/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
UCDS** Union Carbide Data Sheet. (Union Carbide Corp., 39 Old Ridgebury Rd., Danbury, CT 06817) Volume(issue)/page/year: 4/1/1968
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
3150 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
31ZTAS "Alcohols: Their Chemistry, Properties and Manufacture," Monick, J.A., New York, Reinhold Book, 1968 Volume(issue)/page/year: -,72,1968 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 83572 No. of Facilities: 97 (estimated) No. of Industries: 4 No. of Occupations: 18 No. of Employees: 2193 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 83572 No. of Facilities: 2044 (estimated) No. of Industries: 22 No. of Occupations: 23 No. of Employees: 32203 (estimated) No. of Female Employees: 4507 (estimated)

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):无

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:7

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:11

8.表面电荷:0

9.复杂度:69.3

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

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