根卡地尔

根卡地尔 基本信息
CAS号 35449-36-6 分子式 C14H30O2
分子量 230.38700 精确质量  230.22500
PSA  40.46000 LogP  3.36400

基本信息 展开↓

CAS号:
35449-36-6
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分子式:
C14H30O2
分子量:
230.38700
中文名称:
根卡地尔
英文名称:
2,2,9,9-tetramethyldecane-1,10-diol
中文别名:
根卡地尔;
2,2,9,9-tetramethyldecane-1,10-diol
英文别名:
2,2,9,9-tetramethyldecane-1,10-diol;
Gemcadiol;
2,2,9,9-tetramethyl-decane-1,10-diol;
2,2,9,9-Tetramethyl-1,10-decanediol;
CI-720;
2,2,9,9-Tetramethyl-1,10-decandiol;
2,2,9,9-Tetramethyl-decan-1,10-diol
精确分子量/精确质量:
230.22500
极性分子表面积/PSA:
40.46000
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: DJKWDKJYFYUEBQ-UHFFFAOYSA-N

物化性质展开↓

密度:
0.904g/cm3
沸点:
319.3ºC at 760mmHg
闪点:
136.7ºC
折射率:
1.461

安全信息展开↓

海关代码:
2905399090

合成路线查看所有的合成路线

  • 158300-02-8

    158300-02-8

  • 35449-36-6

    根卡地尔

  • 22092-67-7

    22092-67-7

  • 35449-36-6

    根卡地尔

  • 22092-62-2

    2,2,9,9-tetramethyldecanedioic acid

  • 35449-36-6

    根卡地尔

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
HD8452000
CHEMICAL NAME :
1,10-Decanediol, 2,2,9,9-tetramethyl-
CAS REGISTRY NUMBER :
35449-36-6
BEILSTEIN REFERENCE NO. :
1748265
LAST UPDATED :
199612
DATA ITEMS CITED :
6
MOLECULAR FORMULA :
C14-H30-O2
MOLECULAR WEIGHT :
230.44
WISWESSER LINE NOTATION :
Q1X1&1&6X1&1&1Q

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1023 mg/kg
TOXIC EFFECTS :
Behavioral - altered sleep time (including change in righting reflex) Behavioral - ataxia Lungs, Thorax, or Respiration - dyspnea
REFERENCE :
FAATDF Fundamental and Applied Toxicology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1981- Volume(issue)/page/year: 6,520,1986
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>1 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
EPXXDW European Patent Application. (U.S. Patent and Trademark Office, Foreign Patents, Washington, DC 20231) Volume(issue)/page/year: #0064286
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1023 mg/kg
TOXIC EFFECTS :
Behavioral - altered sleep time (including change in righting reflex) Behavioral - ataxia Lungs, Thorax, or Respiration - dyspnea
REFERENCE :
FAATDF Fundamental and Applied Toxicology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1981- Volume(issue)/page/year: 6,520,1986 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
10920 mg/kg/52W-C
TOXIC EFFECTS :
Blood - pigmented or nucleated red blood cells Blood - other changes Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - phosphatases
REFERENCE :
FAATDF Fundamental and Applied Toxicology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1981- Volume(issue)/page/year: 6,520,1986
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
109 gm/kg/52W-I
TOXIC EFFECTS :
Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - other transferases
REFERENCE :
FAATDF Fundamental and Applied Toxicology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1981- Volume(issue)/page/year: 6,520,1986 ** REPRODUCTIVE DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
2 gm/kg
SEX/DURATION :
female 6-15 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus) Reproductive - Specific Developmental Abnormalities - musculoskeletal system
REFERENCE :
FAATDF Fundamental and Applied Toxicology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1981- Volume(issue)/page/year: 6,520,1986

海关数据查看详细

中国海关编码:2905399090

概述:
2905399090 其他二元醇。监管条件:AB(入境货物通关单,出境货物通关单)。增值税率:17.0%。退税率:9.0%。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
监管条件:
A.入境货物通关单B.出境货物通关单
检验检疫:
R.进口食品卫生监督检验S.出口食品卫生监督检验M.进口商品检验N.出口商品检验
摘要/Summary:
2905399090 other diols。supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward)。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):4.1

2.氢键供体数量:2

3.氢键受体数量:2

4.可旋转化学键数量:9

5.互变异构体数量:无

6.拓扑分子极性表面积:40.5

7.重原子数量:16

8.表面电荷:0

9.复杂度:154

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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    2,2,9,9-tetramethyldecanedioic acid

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