2-己酮,591-78-6，生产厂家，价格-洛克化工网移动版

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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

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2-己酮

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/h3-5H2,1-2H33

危险品标志：: T

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

2-己酮上游产品

1-己炔 2-己醇 1-己烯 2-已炔 2-甲基-1-己烯

2-己酮下游产品

辛酸, 2,4-二羰基-, 乙基酯 2-溴己烷 2,4,6-三苯基吡喃鎓 2-氯-2-甲基己烷

2-己酮表征图谱

2-己酮红外图谱(IR1)

2-己酮红外图谱(IR2)

2-己酮质谱(MS)

2-己酮核磁图(¹³CNMR)

2-己酮Raman光谱

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2-己酮

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2-己酮物化性质

2-己酮安全信息

2-己酮毒理性

CHEMICAL IDENTIFICATION

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

MUTATION DATA

2-己酮 MSDS

2-己酮分子结构与计算化学数据

分子结构数据

计算化学数据

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2-己酮表征图谱

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2-己酮 毒理性

CHEMICAL IDENTIFICATION

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

MUTATION DATA

2-己酮 MSDS

2-己酮 分子结构与计算化学数据

分子结构数据

计算化学数据

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2-己酮上游产品

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2-己酮表征图谱