3-Heptanone


  • 中文别名:3-庚酮
  • 中文释义:3-庚酮;3-羟基庚烷;乙基正丁基甲酮;乙基正丁基酮;丁基乙基酮;乙基丁基甲酮;丁乙酮
  • 英文别名:heptan-3-one;
    Butyl Ethyl Ketone;
    Butyl ethyl ketone,Ethyl butyl ketone;
    3-Heptanone 
  • CAS No.:106-35-4
  • 分子式:

    C7H14O

  • 分子量:114.19
  • 精确分子量:114.10400
  • PSA:17.07000
  • MDL:MFCD00009483
  • InChI:InChI=1/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3
  • 分子结构式:

物化性质

外观与性状:
无色液体
密度:
0.818 g/mL at 25 °C(lit.)
熔点:
-39 °C
沸点:
146-149 °C(lit.)
闪点:
106 °F
水溶解性:
3.3 g/L (20 ºC)
折射率:
n20/D 1.408(lit.)
蒸汽压:
4.22mmHg 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.稳定性[18] 稳定

2.禁配物[19] 强氧化剂、强还原剂、强碱

3.聚合危害[20] 不聚合

其它信息:

1.性状:无色液体,具有丙酮样气味。[1]

2.熔点(℃):-39[2]

3.沸点(℃):147.3[3]

4.相对密度(水=1):0.82[4]

5.相对蒸气密度(空气=1):3.93[5]

6.饱和蒸气压(kPa):0.187(25℃)[6]

7.临界压力(MPa):2.92[7]

8.辛醇/水分配系数:1.73[8]

9.闪点(℃):46(OC)[9]

10.引燃温度(℃):410[10]

11.爆炸上限(%):8.8[11]

12.爆炸下限(%):1.4[12]

13.溶解性:溶于水,溶于乙醇、乙醚。[13]

14.相对密度(20℃,4℃):0.818

15.相对密度(25℃,4℃):0.814

16.常温折射率(n25):1.4066

17.临界体积(cm3·mol-1):433

18.临界密度(g·cm-3):0.264

19.黏度(mPa·s,20ºC):0.76

20.体膨胀系数(K-1,20ºC):0.00106

安全信息

外观与性状:
无色液体
密度:
0.818 g/mL at 25 °C(lit.)
熔点:
-39 °C
沸点:
146-149 °C(lit.)
闪点:
106 °F
水溶解性:
3.3 g/L (20 ºC)
折射率:
n20/D 1.408(lit.)
蒸汽压:
4.22mmHg 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.稳定性[18] 稳定

2.禁配物[19] 强氧化剂、强还原剂、强碱

3.聚合危害[20] 不聚合

其它信息:

1.性状:无色液体,具有丙酮样气味。[1]

2.熔点(℃):-39[2]

3.沸点(℃):147.3[3]

4.相对密度(水=1):0.82[4]

5.相对蒸气密度(空气=1):3.93[5]

6.饱和蒸气压(kPa):0.187(25℃)[6]

7.临界压力(MPa):2.92[7]

8.辛醇/水分配系数:1.73[8]

9.闪点(℃):46(OC)[9]

10.引燃温度(℃):410[10]

11.爆炸上限(%):8.8[11]

12.爆炸下限(%):1.4[12]

13.溶解性:溶于水,溶于乙醇、乙醚。[13]

14.相对密度(20℃,4℃):0.818

15.相对密度(25℃,4℃):0.814

16.常温折射率(n25):1.4066

17.临界体积(cm3·mol-1):433

18.临界密度(g·cm-3):0.264

19.黏度(mPa·s,20ºC):0.76

20.体膨胀系数(K-1,20ºC):0.00106

毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :
MJ5250000
CHEMICAL NAME :
3-Heptanone
CAS REGISTRY NUMBER :
106-35-4
BEILSTEIN REFERENCE NO. :
0506161
LAST UPDATED :
199712
DATA ITEMS CITED :
31
MOLECULAR FORMULA :
C7-H14-O
MOLECULAR WEIGHT :
114.21
WISWESSER LINE NOTATION :
4V2

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: 3/12/1969
TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
REFERENCE :
FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 16,731,1978
TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration into the eye
SPECIES OBSERVED :
Rodent - rabbit
REFERENCE :
FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 16,731,1978
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: -,286,1986 ** ACUTE TOXICITY DATA **
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
2760 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JIHTAB Journal of Industrial Hygiene and Toxicology. (Cambridge, MA) V.18-31, 1936-49. For publisher information, see AEHLAU. Volume(issue)/page/year: 31,60,1949
TYPE OF TEST :
LCLo - Lowest published lethal concentration
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
2000 ppm/4H
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JIHTAB Journal of Industrial Hygiene and Toxicology. (Cambridge, MA) V.18-31, 1936-49. For publisher information, see AEHLAU. Volume(issue)/page/year: 31,343,1949
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
>20 mL/kg
REFERENCE :
UCDS** Union Carbide Data Sheet. (Union Carbide Corp., 39 Old Ridgebury Rd., Danbury, CT 06817) Volume(issue)/page/year: 3/12/1969 *** REVIEWS *** ACGIH TLV-TWA 234 mg/m3 (50 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 50 ppm (230 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: 3,105,1971 OSHA PEL (Gen Indu):8H TWA 50 ppm (230 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 50 ppm (230 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 50 ppm (230 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 50 ppm (230 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 50 ppm (230 mg/m3) JAN 1993 OEL-BELGIUM:TWA 50 ppm (234 mg/m3) JAN 1993 OEL-DENMARK:TWA 50 ppm (230 mg/m3) JAN 1993 OEL-FINLAND:TWA 50 ppm (230 mg/m3);STEL 75 ppm (345 mg/m3) JAN 1993 OEL-FRANCE:TWA 50 ppm (230 mg/m3) JAN 1993 OEL-THE NETHERLANDS:TWA 50 ppm (230 mg/m3) JAN 1993 OEL-THE PHILIPPINES:TWA 50 ppm (230 mg/m3) JAN 1993 OEL-SWITZERLAND:TWA 50 ppm (230 mg/m3) JAN 1993 OEL-UNITED KINGDOM:TWA 50 ppm (230 mg/m3);STEL 75 ppm 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 ETHYL BUTYL KETONE-air:10H TWA 50 ppmREFERENCE : NIOSH* National Institute for Occupational Safety and Health, U.S. Dept. of Health, Education, and Welfare, Reports and Memoranda. Volume(issue)/page/year: DHHS #92-100,1992NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 36330 No. of Facilities: 320 (estimated) No. of Industries: 8 No. of Occupations: 14 No. of Employees: 1923 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 36330 No. of Facilities: 2103 (estimated) No. of Industries: 20 No. of Occupations: 9 No. of Employees: 11318 (estimated) No. of Female Employees: 1164 (estimated)
毒理学数据:

1、皮肤/眼睛刺激性

开放的刺激试验:兔子,皮肤接触:500mg,反应的严重程度:轻度。

标准的Draize试验:兔子,皮肤接触:500mg/24H,反应的严重程度:中度。

标准的Draize试验:兔子,眼睛接触:100mg,反应的严重程度:轻度。

标准的Draize试验:兔子,眼睛接触:500mg/24H,反应的严重程度:轻度。

2、急性毒性:大鼠经口LD50:2761mg/kg;小鼠经吸入LCLo:2000ppm/4H;兔子经皮肤接触LD50:>20mL/kg;

3、蒸气对眼和皮肤黏膜有刺激性,对皮肤有脱脂作用,长期接触可导致皮炎。工作场所最高容许浓度230mg/m3。

4.急性毒性[14] LD50:2760mg/kg(大鼠经口)

5.刺激性[15]

家兔经皮:500mg(24h),重度刺激。

家兔经眼:100mg,轻度刺激。

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2d(理论)。

4.其他有害作用[17] 该物质对环境可能有危害,对水体应给予特别注意。

MSDS

第一部分:化学品名称

分子结构与计算化学数据

分子结构数据

1、摩尔折射率:34.50

2、摩尔体积(cm3/mol):141.2

3、等张比容(90.2K):315.7

4、表面张力(dyne/cm):24.9

5、极化率:13.68

计算化学数据

1.疏水参数计算参考值(XlogP):1.8

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:4

5.互变异构体数量:3

6.拓扑分子极性表面积17.1

7.重原子数量:8

8.表面电荷:0

9.复杂度:66.8

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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