cas号： 96-29-7 ，名称： 2-丁酮肟的性质/作用/用途-化学加百科

2-丁酮肟

2-丁酮肟基本信息
CAS号	96-29-7	分子式	C4H9NO
分子量	87.12040	精确质量	87.06840
PSA	32.59000	LogP	1.24650

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基本信息制备方法与用途物化性质安全信息合成路线化学图谱毒性 MSDS 结构与计算数据上下游

基本信息展开↓

CAS号：: 96-29-7
分子式：: C4H9NO
分子量：: 87.12040
中文名称：: 2-丁酮肟
英文名称：: Ethyl Methyl Ketoxime
中文别名：: 2-丁酮肟;
乙基甲基酮肟;
丁酮肟;
甲乙酮肟;
甲基乙基酮肟
英文别名：: Ethyl Methyl Ketoxime;
2-Butanone oxime
精确分子量/精确质量：: 87.06840
极性分子表面积/PSA：: 32.59000
油水分配系数/LogP：: LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
贝尔斯坦号/MDL：: MFCD00013935
EINECS：: 202-496-6
PubChem：: 24860083
BRN：: 1698241
InChI：: InChI=1/C4H9NO/c1-3-4(2)5-6/h6H,3H2,1-2H3/b5-4-

生产制备方法及用途展开↓

制备方法

1.由丁酮和盐酸羟胺反应而得。也可以由丁酮与硫酸羟胺反应。2.以甲乙酮、氢氮化铵、硫酸为原料，反应制得。反应式如下：

合成制备方法

1.由丁酮和盐酸羟胺反应而得。也可以由丁酮与硫酸羟胺反应。

用途简介

主要用于醇酸树脂涂料防结皮剂和硅固化剂。该品作为防止结皮的抗氧剂使用，比丁醛肟、环己酮肟的效果好。在锅炉水系统用作脱氧剂。用作醇酸树脂涂料的防结皮剂、硅固化剂。

用途

1.主要用于醇酸树脂涂料防结皮剂和硅固化剂。该品作为防止结皮的抗氧剂使用，比丁醛肟、环己酮肟的效果好。

物化性质展开↓

外观与性状：: 透明液体
密度：: 0.924 g/mL at 25 °C(lit.)
熔点：: -30 °C
沸点：: 59-60 °C15 mm Hg(lit.)
闪点：: 140 °F
水溶解性：: 114 g/L (20 ºC)
折射率：: n20/D 1.442(lit.)
蒸汽密度：: 3 (vs air)
存储条件/存储方法：
稳定性相关：: 避免与酸、氧化物接触。
其它信息：: 1.       性状：无色油状液体。
2.       密度（g/mL,25/4℃）：0.9232
3.       相对蒸汽密度（g/mL,空气=1）：未确定
4.       熔点（ºC）：-29.5
5.       沸点（ºC,常压）：152～153
6.       沸点（ºC,5.2kPa）：未确定
7.       折射率： 1.4410
8.       闪点（ºC）：60
9.       比旋光度（º）：未确定
10.    自燃点或引燃温度（ºC）：未确定
11.    蒸气压（kPa,25ºC）：未确定
12.    饱和蒸气压（kPa,60ºC）：未确定
13.    燃烧热（KJ/mol）：未确定
14.    临界温度（ºC）：未确定
15.    临界压力（KPa）：未确定
16.    油水（辛醇/水）分配系数的对数值：未确定
17.    爆炸上限（%,V/V）：50
18.    爆炸下限（%,V/V）：3.1
19.    溶解性：能与乙醇、乙醚混溶，溶于10份水中。

安全信息展开↓

包装等级：: III
风险类别：: 3
海关代码：: 29280090
WGK_Germany：: 1
德国有关水污染物质的分类清单
危险类别码：: R21;R40;R41;R43
安全说明：: S13-S23-S26-S36/37/39-S61-S45-S36/37-S25
RTECS号：: EL9275000
安全标志：: S13:远离食品、饮料和动物饲料。
S23:不要吸入蒸汽。
S25:避免接触眼睛。
S26:万一接触眼睛，立即使用大量清水冲洗并送医诊治。
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）。
S61:避免排放到环境中。参考专门的说明/安全数据表。
:
:
危险标志：: Xn:Harmful;

合成路线查看所有的合成路线

78-93-3

2-丁酮
→

~96%
96-29-7

2-丁酮肟

78-92-2

仲丁醇
→

~77%
96-29-7

2-丁酮肟

600-24-8

2-硝基丁烷
→

~61%
96-29-7

2-丁酮肟

化学图谱

2-丁酮肟质谱(MS)
2-丁酮肟核磁图(¹³CNMR)
2-丁酮肟核磁图(¹HNMR)
2-丁酮肟红外图谱(IR1)
2-丁酮肟Raman光谱

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :: EL9275000

CHEMICAL NAME :: 2-Butanone, oxime

CAS REGISTRY NUMBER :: 96-29-7

BEILSTEIN REFERENCE NO. :: 1698241

LAST UPDATED :: 199712

DATA ITEMS CITED :: 24

MOLECULAR FORMULA :: C4-H9-N-O

MOLECULAR WEIGHT :: 87.14

WISWESSER LINE NOTATION :: QNUY2&1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: Standard Draize test

ROUTE OF EXPOSURE :: Administration into the eye

SPECIES OBSERVED :: Rodent - rabbit

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 930 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :: LC - Lethal concentration

ROUTE OF EXPOSURE :: Inhalation

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: >50 gm/m3/4H

TOXIC EFFECTS :: Behavioral - somnolence (general depressed activity)

TYPE OF TEST :: LD - Lethal dose

ROUTE OF EXPOSURE :: Administration onto the skin

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: >2 gm/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 :: Subcutaneous

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 2702 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 :: 1 gm/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 :: Intraperitoneal

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 200 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 :: 200 uL/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 6825 mg/kg/13W-I

TOXIC EFFECTS :: Endocrine - changes in spleen weight Blood - pigmented or nucleated red blood cells Blood - changes in erythrocyte (RBC) count

TYPE OF TEST :: TCLo - Lowest published toxic concentration

ROUTE OF EXPOSURE :: Inhalation

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 400 ppm/6H/4W-I

TOXIC EFFECTS :: Liver - changes in liver weight Endocrine - changes in spleen weight Blood - methemoglobinemia-carboxyhemoglobin

TYPE OF TEST :: TCLo - Lowest published toxic concentration

ROUTE OF EXPOSURE :: Inhalation

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 1000 ppm/6H/8W-I

TOXIC EFFECTS :: Behavioral - somnolence (general depressed activity) Endocrine - changes in spleen weight Blood - methemoglobinemia-carboxyhemoglobin

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Subcutaneous

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 14 mL/kg/4W-I

TOXIC EFFECTS :: Lungs, Thorax, or Respiration - other changes Endocrine - changes in spleen weight Blood - changes in spleen

TYPE OF TEST :: TCLo - Lowest published toxic concentration

ROUTE OF EXPOSURE :: Inhalation

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 400 ppm/6H/4W-I

TOXIC EFFECTS :: Endocrine - changes in adrenal weight Endocrine - changes in spleen weight Blood - methemoglobinemia-carboxyhemoglobin

TYPE OF TEST :: TCLo - Lowest published toxic concentration

ROUTE OF EXPOSURE :: Inhalation

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 1000 ppm/6H/8W-I

TOXIC EFFECTS :: Behavioral - somnolence (general depressed activity) Endocrine - changes in spleen weight Blood - methemoglobinemia-carboxyhemoglobin

TYPE OF TEST :: TCLo - Lowest published toxic concentration

ROUTE OF EXPOSURE :: Inhalation

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 75 ppm/6H/26W-I

TOXIC EFFECTS :: Tumorigenic - equivocal tumorigenic agent by RTECS criteria Liver - tumors

MUTATION DATA

TYPE OF TEST :: Mutation in mammalian somatic cells

TEST SYSTEM :: Rodent - mouse Lymphocyte

DOSE/DURATION :: 4600 mg/L

REFERENCE :: MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 204,149,1988 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - T1326 No. of Facilities: 60 (estimated) No. of Industries: 1 No. of Occupations: 3 No. of Employees: 180 (estimated) NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 82905 No. of Facilities: 1540 (estimated) No. of Industries: 15 No. of Occupations: 36 No. of Employees: 12114 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 82905 No. of Facilities: 26030 (estimated) No. of Industries: 192 No. of Occupations: 112 No. of Employees: 313185 (estimated) No. of Female Employees: 25609 (estimated)

毒理学数据：

1、皮肤/眼睛刺激性

标准的Draize试验：兔子，眼睛接触：100μL，反应的严重程度：严重。

1、急性毒性：大鼠经口LD50：930mg/kg；大鼠经吸入LD50：＞50mg/m³/4H；大鼠经皮肤接触LD：＞2mg/kg；大鼠经皮下LD50：2702mg/kg；小鼠经腹腔LD50：200mg/kg；兔子经皮肤接触LD50：200μg/kg；

2、其他多剂量毒性：大鼠经口TDLo：6825mg/kg/13W-I；大鼠经吸入TCLo：400ppm/6H/4W-I；大鼠经吸入TCLo：1000ppm/6H/8W-I；大鼠经皮下TDLo：14mL/kg/4W-I；小鼠经吸入TCLo：400ppm/6H/4W-I；小鼠经吸入TCLo：1000ppm/6H/8W-I；

4、慢性毒性/致癌性

大鼠经吸入TCLo：75ppm/6H/26W-I；

5、致突变性

小鼠淋巴细胞突变：4600mg/L；

生态数据：

该物质对水有稍微的危害。

MSDS 展开↓

Name:	2-Butanone oxime 99% Material Safety Data Sheet
Synonym:	Ethyl methyl ketone oxime; Ethyl methyl ketoxime; 2-Butanone oxime; Methyl ethyl ketoxime; MEK-oxime
CAS:	96-29-7

Section 1 - Chemical Product MSDS Name:2-Butanone oxime 99% Material Safety Data Sheet
Synonym:Ethyl methyl ketone oxime; Ethyl methyl ketoxime; 2-Butanone oxime; Methyl ethyl ketoxime; MEK-oxime

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
96-29-7	Methyl ethyl ketoxime	99	202-496-6

Hazard Symbols: XN
Risk Phrases: 21 40 41 43

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful in contact with skin. Limited evidence of a carcinogenic effect. Risk of serious damage to eyes. May cause sensitization by skin contact.
Potential Health Effects
Eye:
Causes severe eye irritation.
Skin:
Harmful if absorbed through the skin. May cause skin sensitization, an allergic reaction, which becomes evident upon re-exposure to this material.
Ingestion:
Methemoglobinemia is characterized by dizziness, drowsiness, headache, shortness of breath, cyanosis (bluish discoloration of skin due to deficient oxygenation of the blood), rapid heart rate and chocolate-brown colored blood. May be harmful if swallowed.
Overexposure may cause methemoglobinemia.
Inhalation:
Not available.
Chronic:
Chronic exposure may cause liver damage.

Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Remove contaminated clothing and shoes.
Ingestion:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
Get medical aid immediately.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
Notes to Physician:

Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Flammable liquid and vapor. Vapors are heavier than air and may travel to a source of ignition and flash back. Vapors can spread along the ground and collect in low or confined areas.
Extinguishing Media:
Use extinguishing media most appropriate for the surrounding fire.

Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Clean up spills immediately, observing precautions in the Protective Equipment section. Remove all sources of ignition. Provide ventilation.

Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Avoid contact with eyes, skin, and clothing. Avoid ingestion and inhalation. Use only with adequate ventilation. Keep away from heat, sparks and flame.
Storage:
Keep away from sources of ignition. Keep container closed when not in use. Store in a cool, dry, well-ventilated area away from incompatible substances.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use process enclosure, local exhaust ventilation, or other engineering controls to control airborne levels.
Exposure Limits CAS# 96-29-7: Personal Protective Equipment Eyes: Wear chemical splash goggles.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Clear liquid
Color: clear colorless to pale yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: 0.904 mm Hg @ 25 deg C
Viscosity: Not available.
Boiling Point: 152.5 deg C @ 760 mm Hg
Freezing/Melting Point: -29.5 deg C
Autoignition Temperature: Not available.
Flash Point: 59 deg C ( 138.20 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: Slightly soluble.
Specific Gravity/Density: .9200 g/cm3
Molecular Formula: C4H9NO
Molecular Weight: 87.12

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
High temperatures, ignition sources.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong acids.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 96-29-7: EL9275000 LD50/LC50:
CAS# 96-29-7: Draize test, rabbit, eye: 100 uL Severe; Oral, mouse: LD50 = 1 gm/kg; Oral, rat: LD50 = 930 mg/kg; Skin, rabbit: LD50 = 200 uL/kg.
Skin, rabbit: LD50 = 200 uL/kg = 184 mg/kg.
Carcinogenicity:
Methyl ethyl ketoxime - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

Section 12 - ECOLOGICAL INFORMATION

Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION

IATA
Shipping Name: FLAMMABLE LIQUIDS, N.O.S.
Hazard Class: 3
UN Number: 1993
Packing Group: III
IMO
Shipping Name: FLAMMABLE LIQUIDS, N.O.S.
Hazard Class: 3
UN Number: 1993
Packing Group: III
RID/ADR
Shipping Name: FLAMMABLE LIQUIDS, N.O.S.
Hazard Class: 3
UN Number: 1993
Packing group: III

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 21 Harmful in contact with skin.
R 40 Limited evidence of a carcinogenic effect.
R 41 Risk of serious damage to eyes.
R 43 May cause sensitization by skin contact.
Safety Phrases:
S 13 Keep away from food, drink and animal feeding
stuffs.
S 23 Do not inhale gas/fumes/vapour/spray.
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 96-29-7: 1
Canada
CAS# 96-29-7 is listed on Canada's DSL List.
CAS# 96-29-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 96-29-7 is listed on the TSCA inventory.

SECTION 16 - ADDITIONAL INFORMATION
N/A

分子结构与计算化学数据展开↓

分子结构数据

1、摩尔折射率：24.51

2、摩尔体积（cm³/mol）：96.5

3、等张比容（90.2K）：219.1

4、表面张力（dyne/cm）：26.5

5、极化率（10-24cm3）：9.71

计算化学数据

1、疏水参数计算参考值（XlogP）：0.7

2、氢键供体数量：1

3、氢键受体数量：2

4、可旋转化学键数量：1

5、互变异构体数量：2

6、拓扑分子极性表面积（TPSA）：32.6

7、重原子数量：6

8、表面电荷：0

9、复杂度：58.6

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：1

14、不确定化学键立构中心数量：0

15、共价键单元数量：1

上下游相关产品

上游产品

78-93-3

2-丁酮
600-24-8

2-硝基丁烷
78-92-2

仲丁醇
69125-01-5

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74-86-2

乙炔

下游产品

75-04-7

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64-19-7

乙酸
74-89-5

甲胺
513-49-5

(S)-(+)-2-氨基丁烷
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(R)-(-)-仲丁胺