2-己酮

  • 基本信息
  • 制备方法及用途
  • 物化性质
  • 安全信息
  • 毒理性
  • MSDS
  • 结构与计算化学
  • 上游产品
  • 下游产品
  • 表征图谱

2-己酮 基本信息

中文名称:
2-己酮 
中文别名:
2-己酮;
甲丁酮;
甲基丁基甲酮;
2-已酮;
丁基甲基酮 
英文名称:
2-Hexanone
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
EINECS:
209-731-1
BRN:
1737676
InChI:
InChI=1/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3
危险品标志:

ToxicT

风险术语:

R10;R48/23;R62

安全术语:

S36/37;S45

分子结构式:
SDS:
查看

2-己酮 制备方法及用途

制备方法

1.制备方法:由正丙基乙酰乙酸乙酯与氢氧化钠溶液共热制得。将正丙基乙酰乙酸乙酯与15%氢氧化钠溶液混合,加热回流6h,放冷后加食盐饱和,用乙醚提取。乙醚提取液再用食盐水洗涤,以无水氯化钙干燥后,回收乙醚。剩余物蒸馏之,收集127-130℃馏分,即为2-已酮。 2. 烟草:FC,40。

合成制备方法

1.制备方法:由正丙基乙酰乙酸乙酯与氢氧化钠溶液共热制得。将正丙基乙酰乙酸乙酯与15%氢氧化钠溶液混合,加热回流6h,放冷后加食盐饱和,用乙醚提取。乙醚提取液再用食盐水洗涤,以无水氯化钙干燥后,回收乙醚。剩余物蒸馏之,收集127-130馏分,即为2-已酮。

2. 烟草:FC,40。

用途简介

用作溶剂和有机合成中间体。该品易燃,能与空气形成爆炸性混合物。

用途

本品为稳定的中沸点溶剂,溶解能力与乙酸丁酯类似,能溶解聚苯乙烯和甲基丙烯酸甲酯。还用于硝化纤维、树脂、油脂、制蜡等工业和油漆类的洗涤剂,也用作聚乙烯醇缩醛的制造原料。

2-己酮 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

2-己酮 安全信息

包装等级:
II
风险类别:
3
WGK_Germany:
1
德国有关水污染物质的分类清单
危险类别码:
R10;R48/23;R62;R67
安全说明:
S36/37-S45-S16-S7
RTECS号:
MP1400000
安全标志:
S7:保持容器紧密封闭。
S16:远离火源。
S45:出现意外或者感到不适,立刻到医生那里寻求帮助(最好带去产品容器标签)。
:
S9:保持容器在一个有良好通风放的场所。
S29:不要将残余物倾入排水口。
S51:只能在通风良好的场所使用。
危险标志:
T:Toxic

2-己酮 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 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 - 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。

2-己酮 MSDS

第一部分:化学品名称

2-己酮 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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