邻苯二甲酸单乙基己基酯

邻苯二甲酸单乙基己基酯 基本信息
CAS号 4376-20-9 分子式 C16H22O4
分子量 278.34300 精确质量 　278.15200
PSA 　63.60000 LogP 　3.75800
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目录
基本信息 物化性质 安全信息 合成路线 毒性 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
4376-20-9
3D弹球模型：
立即前往扯扯看
分子式：
C16H22O4
分子量：
278.34300
中文名称：
邻苯二甲酸单乙基己基酯
英文名称：
mono(2-ethylhexyl) phthalate
中文别名：
邻苯二甲酸单乙基己基酯;
邻苯二甲酸单(2-乙基己基)酯
英文别名：
mono(2-ethylhexyl) phthalate;
rac Mono(ethylhexyl) Phthalate;
Monoethylhexyl phthalate (mEHP);
2-(((2-Ethylhexyl)oxy)carbonyl)benzoic acid;
2-(2-ethylhexoxycarbonyl)benzoic acid
精确分子量/精确质量：
278.15200
极性分子表面积/PSA：
63.60000
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：
224-477-1
InChI：
The Key: DJDSLBVSSOQSLW-UHFFFAOYSA-N

物化性质展开↓

密度：
0.107 g/cm3
熔点：
25-27ºC
沸点：
408.9ºC at 760 mmHg
闪点：
144.1ºC
存储条件/存储方法：

 常温，避光，通风干燥处，密封保存

稳定性相关：

常温常压下稳定

其它信息：

1.       性状：不确定

2.       密度（g/mL,25/4℃）：1.07

3.       相对蒸汽密度（g/mL,空气=1）：不确定

4.       熔点（ºC）：不确定

5.       沸点（ºC）：不确定

6.       沸点（ºC, 0.4 mmHg）：不确定

7.       折射率：不确定

8.       闪点（°F）：不确定

9.       比旋光度（º）：不确定

10.    自燃点或引燃温度（ºC）：不确定

11.    蒸气压（kPa,25ºC）：不确定

12.    饱和蒸气压（kPa,60ºC）：不确定

13.    燃烧热（KJ/mol）：不确定

14.    临界温度（ºC）：不确定

15.    临界压力（KPa）：不确定

16.    油水（辛醇/水）分配系数的对数值：不确定

17.    爆炸上限（%,V/V）：不确定

18.    爆炸下限（%,V/V）：不确定

19.    溶解性：不确定

安全信息展开↓

海关代码：
2922509090
危险类别码：
R36/37/38
安全说明：
26-36/37/39
安全标志：
S26:万一接触眼睛，立即使用大量清水冲洗并送医诊治。
:

合成路线查看所有的合成路线

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    苯酐

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  • 117-81-7

    邻苯二甲酸二(2-乙基己)酯

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  • 4376-20-9

    邻苯二甲酸单乙基己基酯

  • 110-86-1

    吡啶

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  • 85-44-9

    苯酐

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  • 104-76-7

    2-乙基己醇

  • →

  • 4376-20-9

    邻苯二甲酸单乙基己基酯

  • 117-81-7

    邻苯二甲酸二(2-乙基己)酯

  • →

  • 4376-20-9

    邻苯二甲酸单乙基己基酯

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
TI2500000
CHEMICAL NAME :
Phthalic acid, mono-(2-ethylhexyl) ester
CAS REGISTRY NUMBER :
4376-20-9
LAST UPDATED :
199712
DATA ITEMS CITED :
40
MOLECULAR FORMULA :
C16-H22-O4
MOLECULAR WEIGHT :
278.38
WISWESSER LINE NOTATION :
QVR BVO1Y4&2

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rat
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1340 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
415 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
150 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
240 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
208 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
7 gm/kg/14D-I
TOXIC EFFECTS :
Liver - changes in liver weight Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - dehydrogenases Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - other transferases
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
8400 mg/kg/1W-C
TOXIC EFFECTS :
Liver - changes in liver weight Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol) Biochemical - Metabolism (Intermediary) - lipids including transport
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
168 mg/kg/28D-C
TOXIC EFFECTS :
Blood - pigmented or nucleated red blood cells Blood - changes in leukocyte (WBC) count
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
675 mg/kg/90D-C
TOXIC EFFECTS :
Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - dehydrogenases
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
6825 mg/kg/26W-C
TOXIC EFFECTS :
Liver - changes in liver weight
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - hamster
DOSE/DURATION :
7 gm/kg/14D-I
TOXIC EFFECTS :
Liver - changes in liver weight Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - hepatic microsomal mixed oxidase (dealkylation, hydroxylation, etc.) Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - other transferases
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
4500 mg/kg
SEX/DURATION :
female 6-15 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Newborn - other neonatal measures or effects
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
6320 ug/kg
SEX/DURATION :
male 7 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Paternal Effects - testes, epididymis, sperm duct
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
3750 mg/kg
SEX/DURATION :
male 5 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Paternal Effects - spermatogenesis (incl. genetic material, sperm morphology, motility, and count)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
DOSE :
1 gm/kg
SEX/DURATION :
male 20 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Paternal Effects - prostate, seminal vesicle, Cowper's gland, accessory glands
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
DOSE :
500 mg/kg
SEX/DURATION :
male 10 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Paternal Effects - other effects on male
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
4360 mg/kg
SEX/DURATION :
female 6-13 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - litter size (e.g. # fetuses per litter; measured before birth)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
100 mg/kg
SEX/DURATION :
female 7 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
350 mg/kg
SEX/DURATION :
male 1 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Fertility - pre-implantation mortality (e.g. reduction in number of implants per female; total number of implants per corpora lutea)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
100 mg/kg
SEX/DURATION :
female 8 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - musculoskeletal system
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
1241 mg/kg
SEX/DURATION :
female 1-17 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants) Reproductive - Effects on Embryo or Fetus - other effects to embryo
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
9 gm/kg
SEX/DURATION :
male 9 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Paternal Effects - testes, epididymis, sperm duct
TYPE OF TEST :
Specific locus test
TYPE OF TEST :
Morphological transformation
TYPE OF TEST :
Cytogenetic analysis

MUTATION DATA

TYPE OF TEST :
Mutation in mammalian somatic cells
TEST SYSTEM :
Rodent - hamster Lung
DOSE/DURATION :
750 mg/L
REFERENCE :
ESKGA2 Eisei Kagaku. Hygienic Chemistry. (Nippon Yakugakkai, 2-12-15 Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1953- Volume(issue)/page/year: 28,P36,1982
生态数据：

通常对水是不危害的，若无政府许可，勿将材料排入周围环境

海关数据查看详细

中国海关编码：2922509090

概述：
2922509090. 其他氨基醇酚、氨基酸酚及其他含氧基氨基化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件：AB. 最惠国关税:6.5%. 普通关税:30.0%
申报要素：
品名, 成分含量, 用途, 乙醇胺及其盐应报明色度, 乙醇胺及其盐应报明包装
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
摘要/Summary：
2922509090. other amino-alcohol-phenols, amino-acid-phenols and other amino-compounds with oxygen function. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

分子结构与计算化学数据展开↓

分子结构数据

1、   摩尔折射率：77.34

2、   摩尔体积（m3/mol）：255.7

3、   等张比容（90.2K）：650.1

4、   表面张力（dyne/cm）：41.7

5、   极化率（10-24cm3）：30.66

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:4

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63.6

7.重原子数量:20

8.表面电荷:0

9.复杂度:314

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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