英语词典化工词典

2-Hexanone

2-Hexanone

  • 中文别名：2-己酮
  • 中文释义：2-己酮;甲丁酮;甲基丁基甲酮;2-已酮;丁基甲基酮
  • 英文别名：2-Hexanone;
    n-butyl methyl ketone;
    n-C4H9COCH3;
    methyl n-butyl ketone;
    2-Hexanon;
    2-Oxohexane;
    Hexanone-2;
    2-Ketohexane;
    MNBK;
    Hexan-2-on;
    MBK 
  • CAS No.：591-78-6
  • 分子式：

    C6H12O

  • 分子量：100.16
  • 精确分子量：100.08882
  • PSA：17.1 A2
  • MDL：MFCD00009482
  • InChI：InChI=1/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3
  • 分子结构式：

物化性质

外观与性状：
无色至淡黄色液体
密度：
0.803±0.06 g/cm3
熔点：
-57 °C
沸点：
127.8±3.0 °C
闪点：
35.0±0.0 °C
水溶解性：
Soluble (11 g/L)
折射率：
n20/D 1.401(lit.)
蒸汽密度：
13.3 Torr
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.能与乙醇、乙醚、苯、庚烷、四氯化碳等混溶。能溶解松香、甘油三松香酸酯，但不溶解醋酸纤维素与石蜡。在合成树脂中能溶解聚苯乙烯和聚甲基丙烯酸甲酯。部分溶解聚乙酸乙烯酯、聚氯乙烯和聚偏二氯乙烯。对聚氯丁烯则不溶解。

2.遇明火、高热或与氧化剂接触，有引起燃烧爆炸的危险。易着火，大量使用时注意通风和火源，不要与强氧化剂接近。

3. 存在于烤烟烟叶、烟气中。


其它信息：

1. 性状：无色可燃液体，有丙酮的气味。

2. 沸点（ºC,101.3kPa）：127.7

3. 熔点（ºC）：-55.8

4. 相对密度（g/mL,20/4ºC）：0.8113

5. 折射率（n20ºC）：1.4007

6. 黏度（mPa·s,20ºC）：0.626

7. 闪点（ºC,闭口）：35

8. 蒸发热（KJ/mol）：34.75

9. 熔化热（KJ/mol）：14.91

10. 燃烧热（KJ/mol）：3746.8

11. 比热容（KJ/(kg·K),定压）：2.13

12. 爆炸下限（%,V/V）：1.2

13. 爆炸上限（%,V/V）：8

14. 体膨胀系数（K-1）：0.00099

15. 溶解性：能与乙醇、乙醚、苯、庚烷、四氯化碳等混溶。20℃时在水中溶解1.75%；水在2-己酮中溶解2.12%。

16. 相对密度（25℃，4℃）：0.8067

17. 常温折射率（n25）：1.3987

18. 临界温度（ºC）：313.95

19. 临界压力（MPa）：3.30

20. 临界密度（g·cm-3）：0.266

21. 临界体积（cm3·mol-1）：377

22. 临界压缩因子：0.255

23. 偏心因子：0.397

24. 溶度参数(J·cm-3)0.5：18.137

25. van der Waals面积（cm2·mol-1）：9.890×109

26. van der Waals体积（cm3·mol-1）：69.730

27. 气相标准燃烧热(焓)(kJ·mol-1)：-3796.24

28. 气相标准声称热(焓)( kJ·mol-1) ：-279.79

29. 液相标准燃烧热(焓)(kJ·mol-1)：-3754.02

30. 液相标准声称热(焓)( kJ·mol-1)：-322.01

31. 液相标准熵(J·mol-1·K-1) ：308.1

32. 液相标准生成自由能( kJ·mol-1)：-139.45

33. 液相标准热熔(J·mol-1·K-1)：213.8

安全信息

外观与性状：
无色至淡黄色液体
密度：
0.803±0.06 g/cm3
熔点：
-57 °C
沸点：
127.8±3.0 °C
闪点：
35.0±0.0 °C
水溶解性：
Soluble (11 g/L)
折射率：
n20/D 1.401(lit.)
蒸汽密度：
13.3 Torr
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.能与乙醇、乙醚、苯、庚烷、四氯化碳等混溶。能溶解松香、甘油三松香酸酯，但不溶解醋酸纤维素与石蜡。在合成树脂中能溶解聚苯乙烯和聚甲基丙烯酸甲酯。部分溶解聚乙酸乙烯酯、聚氯乙烯和聚偏二氯乙烯。对聚氯丁烯则不溶解。

2.遇明火、高热或与氧化剂接触，有引起燃烧爆炸的危险。易着火，大量使用时注意通风和火源，不要与强氧化剂接近。

3. 存在于烤烟烟叶、烟气中。


其它信息：

1. 性状：无色可燃液体，有丙酮的气味。

2. 沸点（ºC,101.3kPa）：127.7

3. 熔点（ºC）：-55.8

4. 相对密度（g/mL,20/4ºC）：0.8113

5. 折射率（n20ºC）：1.4007

6. 黏度（mPa·s,20ºC）：0.626

7. 闪点（ºC,闭口）：35

8. 蒸发热（KJ/mol）：34.75

9. 熔化热（KJ/mol）：14.91

10. 燃烧热（KJ/mol）：3746.8

11. 比热容（KJ/(kg·K),定压）：2.13

12. 爆炸下限（%,V/V）：1.2

13. 爆炸上限（%,V/V）：8

14. 体膨胀系数（K-1）：0.00099

15. 溶解性：能与乙醇、乙醚、苯、庚烷、四氯化碳等混溶。20℃时在水中溶解1.75%；水在2-己酮中溶解2.12%。

16. 相对密度（25℃，4℃）：0.8067

17. 常温折射率（n25）：1.3987

18. 临界温度（ºC）：313.95

19. 临界压力（MPa）：3.30

20. 临界密度（g·cm-3）：0.266

21. 临界体积（cm3·mol-1）：377

22. 临界压缩因子：0.255

23. 偏心因子：0.397

24. 溶度参数(J·cm-3)0.5：18.137

25. van der Waals面积（cm2·mol-1）：9.890×109

26. van der Waals体积（cm3·mol-1）：69.730

27. 气相标准燃烧热(焓)(kJ·mol-1)：-3796.24

28. 气相标准声称热(焓)( kJ·mol-1) ：-279.79

29. 液相标准燃烧热(焓)(kJ·mol-1)：-3754.02

30. 液相标准声称热(焓)( kJ·mol-1)：-322.01

31. 液相标准熵(J·mol-1·K-1) ：308.1

32. 液相标准生成自由能( kJ·mol-1)：-139.45

33. 液相标准热熔(J·mol-1·K-1)：213.8

毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :
MP1400000
CHEMICAL NAME :
2-Hexanone
CAS REGISTRY NUMBER :
591-78-6
BEILSTEIN REFERENCE NO. :
1737676
LAST UPDATED :
199806
DATA ITEMS CITED :
56
MOLECULAR FORMULA :
C6-H12-O
MOLECULAR WEIGHT :
100.18
WISWESSER LINE NOTATION :
4V1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration into the eye
SPECIES OBSERVED :
Rodent - rabbit
TYPE OF TEST :
TCLo - Lowest published toxic concentration
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Human
DOSE/DURATION :
1000 ppm
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - effect, not otherwise specified Behavioral - headache Gastrointestinal - nausea or vomiting
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
2590 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LC50 - Lethal concentration, 50 percent kill
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
8000 ppm/4H
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
914 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 :
Unreported
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
914 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 :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
2430 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 :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
4800 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - guinea pig
DOSE/DURATION :
914 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 :
Unreported
SPECIES OBSERVED :
Rodent - guinea pig
DOSE/DURATION :
914 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
TCLo - Lowest published toxic concentration
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
692 ppm/81D-I
TOXIC EFFECTS :
Brain and Coverings - other degenerative changes Behavioral - muscle weakness Related to Chronic Data - changes in testicular weight
TYPE OF TEST :
TCLo - Lowest published toxic concentration
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
976 ppm/6H/25W-I
TOXIC EFFECTS :
Peripheral Nerve and Sensation - recording from peripheral motor nerve Behavioral - alteration of operant conditioning Nutritional and Gross Metabolic - weight loss or decreased weight gain
TYPE OF TEST :
TCLo - Lowest published toxic concentration
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1300 ppm/6H/17W-I
TOXIC EFFECTS :
Brain and Coverings - other degenerative changes Peripheral Nerve and Sensation - structural change in nerve or sheath
TYPE OF TEST :
TCLo - Lowest published toxic concentration
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
400 ppm/24H/42D-C
TOXIC EFFECTS :
Peripheral Nerve and Sensation - structural change in nerve or sheath
TYPE OF TEST :
TCLo - Lowest published toxic concentration
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Primate - monkey
DOSE/DURATION :
976 ppm/6H/25W-I
TOXIC EFFECTS :
Peripheral Nerve and Sensation - recording from peripheral motor nerve
TYPE OF TEST :
TCLo - Lowest published toxic concentration
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Mammal - cat
DOSE/DURATION :
400 ppm/24H/33D-C
TOXIC EFFECTS :
Peripheral Nerve and Sensation - structural change in nerve or sheath
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Mammal - cat
DOSE/DURATION :
55500 mg/kg/37W-I
TOXIC EFFECTS :
Brain and Coverings - demyelination Spinal Cord - other degenerative changes Peripheral Nerve and Sensation - structural change in nerve or sheath
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - guinea pig
DOSE/DURATION :
59262 mg/kg/24W-C
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - miosis (pupillary constriction) Behavioral - somnolence (general depressed activity) Nutritional and Gross Metabolic - other changes
TYPE OF TEST :
TCLo - Lowest published toxic concentration
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Bird - chicken
DOSE/DURATION :
200 ppm/90D-C
TOXIC EFFECTS :
Peripheral Nerve and Sensation - spastic paralysis with or without sensory change Nutritional and Gross Metabolic - weight loss or decreased weight gain Related to Chronic Data - death
TYPE OF TEST :
TCLo - Lowest published toxic concentration
ROUTE OF EXPOSURE :
Inhalation
DOSE :
1000 ppm/6H
SEX/DURATION :
female 1-21 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - gastrointestinal system Reproductive - Specific Developmental Abnormalities - urogenital system
TYPE OF TEST :
TCLo - Lowest published toxic concentration
ROUTE OF EXPOSURE :
Inhalation
DOSE :
2000 ppm/6H
SEX/DURATION :
female 1-21 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Newborn - live birth index (measured after birth) Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain) Reproductive - Effects on Newborn - behavioral

MUTATION DATA

TYPE OF TEST :
Sex chromosome loss and nondisjunction
TEST SYSTEM :
Yeast - Saccharomyces cerevisiae
REFERENCE :
MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 341,83,1994 *** REVIEWS *** ACGIH TLV-TWA 20 mg/m3 (5 ppm) (skin) 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 TOXICOLOGY REVIEW ARPTDI Annual Review of Pharmacology and Toxicology. (Annual Reviews, Inc., POB 10139, Palo Alto, CA 94303) V.16- 1976- Volume(issue)/page/year: 22,145,1982 *** U.S. STANDARDS AND REGULATIONS *** MSHA STANDARD-air:TWA 100 ppm (410 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: 3,126,1971 OSHA PEL (Gen Indu):8H TWA 100 ppm (410 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 100 ppm (410 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 100 ppm (410 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 100 ppm (410 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 5 ppm (20 mg/m3) JAN 1993 OEL-BELGIUM:TWA 5 ppm (20 mg/m3);Skin JAN 1993 OEL-DENMARK:TWA 1 ppm (4 mg/m3);Skin JAN 1993 OEL-FINLAND:TWA 5 ppm (20 mg/m3);STEL 10 ppm (40 mg/m3);Skin JAN 1993 OEL-FRANCE:TWA 5 ppm (20 mg/m3);STEL 8 ppm (35 mg/m3) JAN 1993 OEL-GERMANY:TWA 5 ppm (21 mg/m3) JAN 1993 OEL-HUNGARY:TWA 20 mg/m3;STEL 40 mg/m3;Skin JAN 1993 OEL-JAPAN:TWA 5 ppm (20 mg/m3);Skin JAN 1993 OEL-THE NETHERLANDS:TWA 5 ppm (21 mg/m3);Skin JAN 1993 OEL-THE PHILIPPINES:TWA 100 ppm (410 mg/m3) JAN 1993 OEL-POLAND:TWA 200 mg/m3 JAN 1993 OEL-RUSSIA:TWA 5 ppm JAN 1993 OEL-SWEDEN:TWA 5 ppm (20 mg/m3);STEL 8 ppm (35 mg/m3);Skin JAN 1993 OEL-SWITZERLAND:TWA 5 ppm (21 mg/m3);STEL 10 ppm (42 mg/m3) JAN 1993 OEL-TURKEY:TWA 100 ppm (410 mg/m3) JAN 1993 OEL-UNITED KINGDOM:TWA 5 ppm (20 mg/m3);Skin 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 METHYL BUTYL KETONE-air:10H TWA 1 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 - 37330 No. of Facilities: 5073 (estimated) No. of Industries: 76 No. of Occupations: 45 No. of Employees: 41624 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 37330 No. of Facilities: 168 (estimated) No. of Industries: 5 No. of Occupations: 5 No. of Employees: 1122 (estimated) No. of Female Employees: 656 (estimated)
毒理学数据：

1、急性毒性：LD50：2590 mg/kg(大鼠经口)； 4800 mg/kg(兔经皮)；LC50：8000ppm，4小时(大鼠吸入)

2、对呼吸道、眼睛和皮肤有刺激性。低毒类局部刺激性和毒性较强，动物试验吸入高浓度(81800mg/m3)蒸气时，出现肺部充血、麻醉、呼吸困难，直至死亡。4090mg/m3时引起人的眼、鼻疼痛。工作场所最高容许浓度409mg/m3。

生态数据：

其它有害作用：该物质对环境可能有危害，对大气造成危害。

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：29.87

2、 摩尔体积（cm3/mol）：124.6

3、 等张比容（90.2K）：375.9

4、 表面张力（dyne/cm）：23.9

5、 极化率（10-24cm3）：11.84

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:0

3.氢键受体数量:1

4.可旋转化学键数量:3

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:7

8.表面电荷:0

9.复杂度:57.2

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

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