海关代码：

2905399090

WGK_Germany：

2
德国有关水污染物质的分类清单

危险类别码：

R22;R36

安全说明：

S26

RTECS号：

TY5250000

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。

危险标志：

Xn:Harmful;

CHEMICAL IDENTIFICATION

RTECS NUMBER :

TY5250000

CHEMICAL NAME :

1,3-Propanediol, 2,2-diethyl-

CAS REGISTRY NUMBER :

115-76-4

BEILSTEIN REFERENCE NO. :

1697711

LAST UPDATED :

199806

DATA ITEMS CITED :

8

MOLECULAR FORMULA :

C7-H16-O2

MOLECULAR WEIGHT :

132.23

WISWESSER LINE NOTATION :

Q1X2&2&1Q

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: 2/21/1958 ** ACUTE TOXICITY DATA **

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

850 mg/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: 2/21/1958

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

700 mg/kg

TOXIC EFFECTS :

Behavioral - altered sleep time (including change in righting reflex) Behavioral - excitement Nutritional and Gross Metabolic - body temperature decrease

REFERENCE :

JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 100,27,1950

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

635 mg/kg

TOXIC EFFECTS :

Behavioral - altered sleep time (including change in righting reflex) Behavioral - excitement Nutritional and Gross Metabolic - body temperature decrease

REFERENCE :

JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 100,27,1950

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

1550 mg/kg

TOXIC EFFECTS :

Behavioral - altered sleep time (including change in righting reflex) Behavioral - excitement Nutritional and Gross Metabolic - body temperature decrease

REFERENCE :

JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 100,27,1950

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

1220 mg/kg

TOXIC EFFECTS :

Behavioral - altered sleep time (including change in righting reflex) Behavioral - excitement Nutritional and Gross Metabolic - body temperature decrease

REFERENCE :

JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 100,27,1950

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

1170 mg/kg

TOXIC EFFECTS :

Behavioral - altered sleep time (including change in righting reflex) Behavioral - excitement Nutritional and Gross Metabolic - body temperature decrease

REFERENCE :

JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 100,27,1950

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Rodent - rabbit

DOSE/DURATION :

4240 uL/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

AMIHBC AMA Archives of Industrial Hygiene and Occupational Medicine. (Chicago, IL) V.2-10, 1950-54. For publisher information, see AEHLAU. Volume(issue)/page/year: 10,61,1954

毒理学数据：

1、    刺激性：兔子经皮开放性试验：500mg  轻微刺激。

2、    急性毒性：大鼠经口LD5O：850mg/kg

              大鼠经腹腔LD5O：700mg/kg

              大鼠经静脉LD5O：635mg/kg

              小鼠经口LD5O：1550mg/kg

              小鼠经腹腔LD5O：1220mg/kg

              小鼠经静脉LD5O：1170mg/kg

              兔子经皮LD5O：4240ul/kg

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%

分子结构数据

五、分子性质数据：

1、   摩尔折射率：37.51

2、   摩尔体积（m³/mol）：139.1

3、   等张比容（90.2K）：339.2

4、   表面张力（dyne/cm）：35.3

5、   极化率（10^-24cm³）：14.87

计算化学数据

1.疏水参数计算参考值（XlogP）:0.8

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:4

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:9

8.表面电荷:0

9.复杂度:61.3

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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  2
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  2-二乙基-1
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  3-丙二醇核磁图(¹HNMR)
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  2
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  2-二乙基-1