异戊醛

外观与性状：

透明无色液体

密度：

0.791±0.06 g/cm3

熔点：

-51 °C

沸点：

93.5±8.0 °C

闪点：

-1.7±0.0 °C

水溶解性：

Slightly Soluble (7.4 g/L)

折射率：

n20/D 1.388(lit.)

蒸汽密度：

49.3 Torr

存储条件/存储方法：

库房通风低温干燥,与氧化剂、酸类分开存放

稳定性相关：

1.该品为易燃液体，贮存和使用时要远离火源和强氧化剂，防止静电。对皮肤、眼睛和呼吸道有灼伤作用。着火时用水雾、泡沫、粉末或二氧化碳灭火。蒸汽可与空气形成爆炸性混合物。

2.稳定性^[17]  稳定

3.禁配物^[18]  强氧化剂、强碱、强还原剂、氧

4.聚合危害^[19]  聚合

其它信息：

1.性状：无色液体，有苹果香味。^[1]

2.熔点（℃）：-51^[2]

3.沸点（℃）：92.5^[3]

4.相对密度（水=1）：0.80^[4]

5.相对蒸气密度（空气=1）：2.96^[5]

6.饱和蒸气压（kPa）：6.66（25℃）^[6]

7.临界压力（MPa）：3.83^[7]

8.辛醇/水分配系数：1.23^[8]

9.闪点（℃）：-5^[9]

10.引燃温度（℃）：222^[10]

11.爆炸上限（%）：12.9^[11]

12.爆炸下限（%）：1.24^[12]

13.溶解性：微溶于水，溶于乙醇、乙醚。^[13]

包装等级：

II

风险类别：

3

海关代码：

29121900

WGK_Germany：

1
德国有关水污染物质的分类清单

危险类别码：

R11;R36/37/38

安全说明：

S7-S16-S26-S36-S37/39

RTECS号：

ES3450000

安全标志：

S7:保持容器紧密封闭。
S16:远离火源。
S26:万一接触眼睛，立即使用大量清水冲洗并送医诊治。
S36:穿戴合适的防护服装。

危险标志：

F:Flammable

CHEMICAL IDENTIFICATION

RTECS NUMBER :

ES3450000

CHEMICAL NAME :

Butyraldehyde, 3-methyl-

CAS REGISTRY NUMBER :

590-86-3

BEILSTEIN REFERENCE NO. :

0773692

LAST UPDATED :

199801

DATA ITEMS CITED :

16

MOLECULAR FORMULA :

C5-H10-O

MOLECULAR WEIGHT :

86.15

WISWESSER LINE NOTATION :

VH1Y1&1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

Standard Draize test

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Rodent - rabbit

REFERENCE :

85JCAE "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986 Volume(issue)/page/year: -,271,1986

TYPE OF TEST :

Standard Draize test

ROUTE OF EXPOSURE :

Administration into the eye

SPECIES OBSERVED :

Rodent - rabbit

REFERENCE :

85JCAE "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986 Volume(issue)/page/year: -,271,1986 ** ACUTE TOXICITY DATA **

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

5600 mg/kg

TOXIC EFFECTS :

Behavioral - somnolence (general depressed activity)

REFERENCE :

GTPZAB Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1-36, 1957-1992. For publisher information, see MTPEEI Volume(issue)/page/year: 31(12),53,1987

TYPE OF TEST :

LC50 - Lethal concentration, 50 percent kill

ROUTE OF EXPOSURE :

Inhalation

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

42700 mg/m3/4H

TOXIC EFFECTS :

Behavioral - altered sleep time (including change in righting reflex) Gastrointestinal - changes in structure or function of salivary glands

REFERENCE :

NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0535072

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

800 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

CSCIAE Clinical Science. (Biochemical Society Book Depot, POB 32, Commerce Way Colchester, Essex CO2 8HP, UK) V.1-44, 1933-73; V.56- 1979- Volume(issue)/page/year: 61,451,1981

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

4750 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

GTPZAB Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1-36, 1957-1992. For publisher information, see MTPEEI Volume(issue)/page/year: 27(5),60,1983

TYPE OF TEST :

LC50 - Lethal concentration, 50 percent kill

ROUTE OF EXPOSURE :

Inhalation

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

50770 mg/m3

TOXIC EFFECTS :

Sense Organs and Special Senses (Eye) - effect, not otherwise specified Behavioral - excitement Lungs, Thorax, or Respiration - other changes

REFERENCE :

GTPZAB Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1-36, 1957-1992. For publisher information, see MTPEEI Volume(issue)/page/year: 27(5),60,1983

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Subcutaneous

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

2 gm/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

APFRAD Annales Pharmaceutiques Francaises. (SPPIF, B.P.22, F-41353 Vineuil, France) V.1- 1943- Volume(issue)/page/year: 14,710,1956

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Rodent - rabbit

DOSE/DURATION :

3180 uL/kg

TOXIC EFFECTS :

Liver - other changes 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: OTS0535072

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - guinea pig

DOSE/DURATION :

2950 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

GTPZAB Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1-36, 1957-1992. For publisher information, see MTPEEI Volume(issue)/page/year: 27(5),60,1983

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Rodent - guinea pig

DOSE/DURATION :

>8 gm/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

FCTOD7 Food and Chemical Toxicology. (Pergamon Press Inc., Maxwell House, Fairview Park, Elmsford, NY 10523) V.20- 1982- Volume(issue)/page/year: 26,379,1988 *** OCCUPATIONAL EXPOSURE LIMITS *** OEL-RUSSIA:STEL 10 mg/m3 JAN 1993

毒理学数据：

1.急性毒性^[14] LD50：8910mg/kg（大鼠经口）；3180mg/kg（兔经皮）

2.刺激性^[15]

家兔经皮：500mg（24h），轻度刺激。

家兔经眼：100mg（24h），重度刺激。

生态数据：

1.生态毒性  暂无资料

2.生物降解性  暂无资料

3.非生物降解性^[16]  空气中，当羟基自由基浓度为5.00×10⁵个/cm³时，降解半衰期为14h（理论）。

分子结构数据

1、摩尔折射率：25.35

2、摩尔体积（cm³/mol）：108.7

3、等张比容（90.2K）：237.3

4、表面张力（dyne/cm）：22.6

5、极化率（10^-24cm³）：10.05

计算化学数据

1.疏水参数计算参考值（XlogP）:1

2.氢键供体数量:0

3.氢键受体数量:1

4.可旋转化学键数量:2

5.互变异构体数量:2

6.拓扑分子极性表面积17.1

7.重原子数量:6

8.表面电荷:0

9.复杂度:39.2

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

• 
  异戊醛核磁图(¹HNMR)
• 
  异戊醛核磁图(¹³CNMR)
• 
  异戊醛质谱(MS)
• 
  异戊醛红外图谱(IR1)