异亚丙基丙酮

外观与性状：

无色粘性液体,带有特有的气味，一经静置会变暗

密度：

0.858 g/mL at 25 °C(lit.)

熔点：

−53 °C(lit.)

沸点：

129 °C(lit.)

闪点：

87 °F

水溶解性：

28 G/L (20 ºC)

折射率：

n20/D 1.442(lit.)

蒸汽压：

8.76mmHg at 25°C

存储条件/存储方法：

库房通风低温干燥,与氧化剂分开存放

稳定性相关：

1. 常温常压下稳定。
2. 能与乙醇、乙醚、丙酮、芳香烃、庚烷、四氯化碳等多种有机溶剂混溶。对纤维素酯、纤维素醚、聚苯乙烯、乙烯共聚物、油脂、烃、松香、合成橡胶等溶解能力强。可溶于水。
3. 本品有毒，操作人员应带好防护用具。长时间与空气接触发生氧化和聚合而变色。氧化时生成的过氧化物在蒸馏时有爆炸的危险，常加入二异丙胺作稳定剂。对金属无明显的腐蚀作用。
4. 化学性质：亚异丙基丙酮分子中含有羰基和与羰基共轭的双键，故富有反应性。除具有酮类的一般性质外，还容易发生氧化、聚合等反应。与酸作用时生成双丙酮醇和丙酮。与稀硝酸作用生成草酸和乙酸。与稀硫酸作用生成丙酮。亚异丙基丙酮能进行α-，β-不饱和酮的各种反应。2,4-二甲基苯腙的熔点为200℃。亚异丙基丙酮与异构体CH2C(CH3)-CH2COCH3之间存在着平衡，其平衡组成比为91：9。
5. 毒性较高，在(250~500)*10-6下，除有麻醉作用外，还能引起蛋白尿、尿浑浊和浮肿等肾脏障碍。在50*10-6下，对人体无害，但对咽喉、眼有刺激作用，其不愉快的臭味能持续3~6小时，即使在25*10-6下，对眼也有刺激作用。要求设备密封，操作人员应配戴好防护用具。空气中最高容许浓度0.5*10-6。
   　

其它信息：

1.       性状：无色或浅黄色油状液体，有类似蜂蜜的气味。

2.       沸点（ºC,101.3kPa）：129.7

3.       熔点（ºC）：-52.8

4.       相对密度（g/mL,20/4ºC）：0.8584

5.       相对密度（g/mL,60/4ºC）：0.81834

6.       相对蒸汽密度（g/mL,空气=1）：3.38

7.       常温折射率（n²⁰）：1.4441

8.       黏度（mPa·s,0~40ºC）：0.839~0.512

9.       闪点（ºC）：32

10.    燃点（ºC）：350

11.    蒸发热（KJ/kg,20ºC）：433.1

12.    比热容（KJ/(kg·K),21~121ºC,定压）：2.18

13.    临界温度（ºC）：330

14.    临界压力（MPa）：3.55

15.    蒸气压（kPa,26ºC）：1.33

16.    体膨胀系数（K^-1,55ºC）：0.00112

17.    溶解性：能与乙醇、乙醚、丙酮、芳香烃、庚烷、四氯化碳等多种有机溶剂混溶。。对纤维素酯、纤维素醚、油脂、聚苯乙烯、乙烯共聚物、烃、贝壳松脂、脂、甘油三松香酸酯、松香、合成橡胶等溶解能力强。20℃时在水中溶解2.8%~3.1%；水在亚异丙基丙酮中溶解3.1%~3.4%。能与水组成共沸混合物，共沸点91.8℃，共沸混合物中含异亚丙基丙酮65.2%。

18.  常温折射率（n²⁵）：1.4414

19.   相对密度（25℃，4℃）：0.7602¹²⁰

20.   临界密度（g·cm^-3）：0.278

21.   临界体积（cm³·mol^-1）：353

22.   临界压缩因子：0.281

23.   偏心因子：0.327

24.   溶度参数(J·cm^-3)^0.5：18.737

25.   van der Waals面积（cm²·mol^-1）：9.650×10⁹

26.   van der Waals体积（cm³·mol^-1）：66.190

包装等级：

III

风险类别：

3

海关代码：

2914190090

WGK_Germany：

1
德国有关水污染物质的分类清单

危险类别码：

R10;R20/21/22

安全说明：

S25

RTECS号：

SB4200000

安全标志：

S25:避免接触眼睛。

危险标志：

Xn:Harmful

CHEMICAL IDENTIFICATION

RTECS NUMBER :

SB4200000

CHEMICAL NAME :

3-Penten-2-one, 4-methyl-

CAS REGISTRY NUMBER :

141-79-7

BEILSTEIN REFERENCE NO. :

1361550

LAST UPDATED :

199712

DATA ITEMS CITED :

46

MOLECULAR FORMULA :

C6-H10-O

MOLECULAR WEIGHT :

98.16

WISWESSER LINE NOTATION :

1Y1&U1V1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

Standard Draize test

ROUTE OF EXPOSURE :

Administration into the eye

SPECIES OBSERVED :

Human

REFERENCE :

JIHTAB Journal of Industrial Hygiene and Toxicology. (Cambridge, MA) V.18-31, 1936-49. For publisher information, see AEHLAU. Volume(issue)/page/year: 28,262,1946

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: 11/3/1971

TYPE OF TEST :

Standard Draize test

ROUTE OF EXPOSURE :

Administration into the eye

SPECIES OBSERVED :

Rodent - rabbit

REFERENCE :

AJOPAA American Journal of Ophthalmology. (Ophthalmic Pub. Co., 435 N. Michigan Ave., Suite 1415, Chicago, IL 60611) Series 3: V.1- 1918- Volume(issue)/page/year: 29,1363,1946 ** ACUTE TOXICITY DATA **

TYPE OF TEST :

TCLo - Lowest published toxic concentration

ROUTE OF EXPOSURE :

Inhalation

SPECIES OBSERVED :

Human

DOSE/DURATION :

25 ppm

TOXIC EFFECTS :

Sense Organs and Special Senses (Eye) - conjunctive irritation

REFERENCE :

JIHTAB Journal of Industrial Hygiene and Toxicology. (Cambridge, MA) V.18-31, 1936-49. For publisher information, see AEHLAU. Volume(issue)/page/year: 28,262,1946

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

1120 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

85INA8 "Documentation of the Threshold Limit Values and Biological Exposure Indices," 5th ed., Cincinnati, OH, American Conference of Governmental Industrial Hygienists, Inc., 1986 Volume(issue)/page/year: 6,896,1991

TYPE OF TEST :

LC50 - Lethal concentration, 50 percent kill

ROUTE OF EXPOSURE :

Inhalation

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

9 gm/m3/4H

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

85GMAT "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982 Volume(issue)/page/year: -,80,1982

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

710 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

85GMAT "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982 Volume(issue)/page/year: -,80,1982

TYPE OF TEST :

LC50 - Lethal concentration, 50 percent kill

ROUTE OF EXPOSURE :

Inhalation

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

10 gm/m3/2H

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

85GMAT "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982 Volume(issue)/page/year: -,80,1982

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

354 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

SCCUR* Shell Chemical Company. Unpublished Report. (2401 Crow Canyon Rd., San Romon, CA 94583) Volume(issue)/page/year: -,6,1961

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rabbit

DOSE/DURATION :

1 gm/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

85INA8 "Documentation of the Threshold Limit Values and Biological Exposure Indices," 5th ed., Cincinnati, OH, American Conference of Governmental Industrial Hygienists, Inc., 1986 Volume(issue)/page/year: 6,896,1991

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Rodent - rabbit

DOSE/DURATION :

5150 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

NPIRI* Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. (National Assoc. of Printing Ink Research Institute, Francis McDonald Sinclair Memorial Laboratory, Lehigh Univ., Bethlehem, PA 18015) Volume(issue)/page/year: 1,71,1974

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Subcutaneous

SPECIES OBSERVED :

Rodent - rabbit

DOSE/DURATION :

840 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

AEXPBL Archiv fuer Experimentelle Pathologie und Pharmakologie. (Leipzig, Ger. Dem. Rep.) V.1-109, 1873-1925. For publisher information, see NSAPCC. Volume(issue)/page/year: 56,346,1906

TYPE OF TEST :

LCLo - Lowest published lethal concentration

ROUTE OF EXPOSURE :

Inhalation

SPECIES OBSERVED :

Rodent - guinea pig

DOSE/DURATION :

500 ppm/8H

TOXIC EFFECTS :

Lungs, Thorax, or Respiration - other changes

REFERENCE :

JIHTAB Journal of Industrial Hygiene and Toxicology. (Cambridge, MA) V.18-31, 1936-49. For publisher information, see AEHLAU. Volume(issue)/page/year: 24,46,1942

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Subcutaneous

SPECIES OBSERVED :

Amphibian - frog

DOSE/DURATION :

1400 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

AEXPBL Archiv fuer Experimentelle Pathologie und Pharmakologie. (Leipzig, Ger. Dem. Rep.) V.1-109, 1873-1925. For publisher information, see NSAPCC. Volume(issue)/page/year: 56,346,1906

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Mammal - species unspecified

DOSE/DURATION :

710 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

GISAAA Gigiena i Sanitariya. For English translation, see HYSAAV. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1- 1936- Volume(issue)/page/year: 39(4),86,1974 ** OTHER MULTIPLE DOSE TOXICITY DATA **

TYPE OF TEST :

TCLo - Lowest published toxic concentration

ROUTE OF EXPOSURE :

Inhalation

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

500 ppm/8H/2W-I

TOXIC EFFECTS :

Kidney, Ureter, Bladder - other changes Related to Chronic Data - death

REFERENCE :

JIHTAB Journal of Industrial Hygiene and Toxicology. (Cambridge, MA) V.18-31, 1936-49. For publisher information, see AEHLAU. Volume(issue)/page/year: 24,46,1942

TYPE OF TEST :

TCLo - Lowest published toxic concentration

ROUTE OF EXPOSURE :

Inhalation

SPECIES OBSERVED :

Rodent - guinea pig

DOSE/DURATION :

500 ppm/8H/2W-I

REFERENCE :

JIHTAB Journal of Industrial Hygiene and Toxicology. (Cambridge, MA) V.18-31, 1936-49. For publisher information, see AEHLAU. Volume(issue)/page/year: 24,46,1942 *** REVIEWS *** ACGIH TLV-STEL 100 mg/m3 (25 ppm) DTLVS* The Threshold Limit Values (TLVs) and Biological Exposure Indices (BEIs) booklet issues by American Conference of Governmental Industrial Hygienists (ACGIH), Cincinnati, OH, 1996 Volume(issue)/page/year: TLV/BEI,1997 ACGIH TLV-TWA 60 mg/m3 (15 ppm) DTLVS* The Threshold Limit Values (TLVs) and Biological Exposure Indices (BEIs) booklet issues by American Conference of Governmental Industrial Hygienists (ACGIH), Cincinnati, OH, 1996 Volume(issue)/page/year: TLV/BEI,1997 *** U.S. STANDARDS AND REGULATIONS *** MSHA STANDARD-air:TWA 25 ppm (100 mg/m3) DTLVS* The Threshold Limit Values (TLVs) and Biological Exposure Indices (BEIs) booklet issues by American Conference of Governmental Industrial Hygienists (ACGIH), Cincinnati, OH, 1996 Volume(issue)/page/year: 3,152,1971 OSHA PEL (Gen Indu):8H TWA 25 ppm (100 mg/m3) CFRGBR Code of Federal Regulations. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) Volume(issue)/page/year: 29,1910.1000,1994 OSHA PEL (Construc):8H TWA 25 ppm (100 mg/m3) CFRGBR Code of Federal Regulations. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) Volume(issue)/page/year: 29,1926.55,1994 OSHA PEL (Shipyard):8H TWA 25 ppm (100 mg/m3) CFRGBR Code of Federal Regulations. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) Volume(issue)/page/year: 29,1915.1000,1993 OSHA PEL (Fed Cont):8H TWA 25 ppm (100 mg/m3) CFRGBR Code of Federal Regulations. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) Volume(issue)/page/year: 41,50-204.50,1994 *** OCCUPATIONAL EXPOSURE LIMITS *** OEL-AUSTRALIA:TWA 15 ppm (60 mg/m3);STEL 25 ppm (100 mg/m3) JAN 1993 OEL-BELGIUM:TWA 15 ppm (60 mg/m3);STEL 25 ppm (100 mg/m3) JAN 1993 OEL-DENMARK:TWA 10 ppm (40 mg/m3) JAN 1993 OEL-FINLAND:TWA 25 ppm (100 mg/m3);STEL 75 ppm (300 mg/m3);Skin JAN 1993 OEL-FRANCE:TWA 15 ppm (60 mg/m3) JAN 1993 OEL-GERMANY:TWA 25 ppm (100 mg/m3) JAN 1993 OEL-THE NETHERLANDS:TWA 15 ppm (60 mg/m3) JAN 1993 OEL-THE PHILIPPINES:TWA 25 ppm (100 mg/m3) JAN 1993 OEL-POLAND:TWA 20 mg/m3 JAN 1993 OEL-RUSSIA:STEL 1 mg/m3;Skin JAN 1993 OEL-SWITZERLAND:TWA 15 ppm (60 mg/m3) JAN 1993 OEL-TURKEY:TWA 25 ppm (100 mg/m3) JAN 1993 OEL-UNITED KINGDOM:TWA 15 ppm (60 mg/m3);STEL 25 ppm (100 mg/m3) JAN 1993 OEL IN BULGARIA, COLOMBIA, JORDAN, KOREA check ACGIH TLV OEL IN NEW ZEALAND, SINGAPORE, VIETNAM check ACGIH TLV *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH RECOMMENDED EXPOSURE LEVEL (REL) : NIOSH REL TO MESITYL OXIDE-air:10H TWA 10 ppm REFERENCE : NIOSH* National Institute for Occupational Safety and Health, U.S. Dept. of Health, Education, and Welfare, Reports and Memoranda. Volume(issue)/page/year: DHHS #92-100,1992 NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 45360 No. of Facilities: 1062 (estimated) No. of Industries: 9 No. of Occupations: 12 No. of Employees: 6484 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 45360 No. of Facilities: 23 (estimated) No. of Industries: 2 No. of Occupations: 3 No. of Employees: 362 (estimated) No. of Female Employees: 34 (estimated)

毒理学数据：

1、急性毒性：大鼠经口LDLo：1120 mg/kg；小鼠经口LD50：710 mg/kg；

                          小鼠腹腔LD50：354 mg/kg。

2、   吸入毒性：大鼠：500 ppm/6H/13W-I； 大鼠：9 mg/m³/4H；

                             小鼠：10 mg/m³/4H。

3、对咽喉、眼睛有刺激作用，其不愉快的臭味能持续3～6小时。毒性和刺激性强，必须注意通风换气。大鼠吸入急性致死浓度为10025mg/m3。1002.5~2005mg/m3时，除有麻醉作用外，还出现蛋白尿、尿浑浊、浮肿等肾脏障碍。401mg/m3吸入8小时，对肝、肾都有损害。人在100.25~200.5mg/m3时，对眼、舌等有强烈的刺激作用。工作场所最高容许浓度100.25mg/m3。

生态数据：

其它有害作用：该物质对环境可能有危害，对水体应给予特别注意。

中国海关编码：2914190090

概述：

2914190090 其他不含其他含氧基的无环酮。监管条件:无。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, 丙酮报明包装

摘要/Summary：

2914190090 other acyclic ketones without other oxygen function。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:5.5%。General tariff:30.0%

分子结构数据

1、  摩尔折射率：29.77

2、  摩尔体积（cm³/mol）：118.1

3、  等张比容（90.2K）：259.3

4、  表面张力（dyne/cm）：23.2

5、  极化率（10^-24cm³）：11.80

计算化学数据

1.疏水参数计算参考值（XlogP）:1.4

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:1

5.互变异构体数量:5

6.拓扑分子极性表面积17.1

7.重原子数量:7

8.表面电荷:0

9.复杂度:96.7

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

• 
  异亚丙基丙酮红外图谱(IR1)
• 
  异亚丙基丙酮红外图谱(IR2)
• 
  异亚丙基丙酮质谱(MS)
• 
  异亚丙基丙酮核磁图(¹³CNMR)
• 
  异亚丙基丙酮核磁图(¹HNMR)