甲基异丁基酮肟

甲基异丁基酮肟 基本信息
CAS号 105-44-2 分子式 C6H13NO
分子量 115.17400 精确质量 　115.10000
PSA 　32.59000 LogP 　1.88260
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目录
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 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
105-44-2
3D弹球模型：
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分子式：
C6H13NO
分子量：
115.17400
中文名称：
甲基异丁基酮肟
英文名称：
N-(4-methylpentan-2-ylidene)hydroxylamine
中文别名：
甲基异丁基酮肟;
4-甲基-2-戊酮肟
英文别名：
N-(4-methylpentan-2-ylidene)hydroxylamine;
N-hydroxy-4-methylpentan-2-imine;
Isobutyl Methyl Ketoxime;
4-Methyl-2-pentanone oxime;
Methyl isobutyl ketoxime;
Isopropylacetone Oxime;
4-Methyl-2-pentanone Oxime;
isobutyl methyl ketone oxime;
4-methyl-pentan-2-one oxime;
isobuty methyl ketone oxime;
4-Methyl-pentan-2-on-oxim
精确分子量/精确质量：
115.10000
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：
MFCD00013933
EINECS：
203-298-2
InChI：
InChI=1/C6H13NO/c1-5(2)4-6(3)7-8/h5,8H,4H2,1-3H3/b7-6+

生产制备方法及用途展开↓

制备方法

用于油基漆、醇酸漆、环氧酯漆等在使用及储存过程中防止表面结皮，也是生产硅酮类交联剂的主要原料。

用途简介

物化性质展开↓

外观与性状：
无色透明液体
密度：
0.89 g/cm3
沸点：
179.8ºC at 760 mmHg
闪点：
88.1ºC
折射率：
0.88
蒸汽压：
0.434mmHg at 25°C

安全信息展开↓

海关代码：
2928000090
危险类别码：
R20/21/22
安全说明：
26-36
RTECS号：
SA9450000
安全标志：
S26:万一接触眼睛，立即使用大量清水冲洗并送医诊治。
S36:穿戴合适的防护服装。
危险标志：
Xn: Harmful;

合成路线查看所有的合成路线

  • 108-10-1

    4-甲基-2-戊酮

  • →

    ~94%

  • 105-44-2

    甲基异丁基酮肟

  • 108-10-1

    4-甲基-2-戊酮

  • →

    ~8%

  • 105-44-2

    甲基异丁基酮肟

  • +

  • 1540-94-9

    N-(2-甲基丙基)乙酰胺

  • 107-83-5

    2-甲基戊烷

  • →

  • 56134-20-4

    3-Pentanone, 2-methyl-, oxime

  • +

  • 105-44-2

    甲基异丁基酮肟

化学图谱

  1. 甲基异丁基酮肟质谱(MS)

  2. 甲基异丁基酮肟红外图谱(IR1)

  3. 甲基异丁基酮肟核磁图(1HNMR)

  4. 甲基异丁基酮肟核磁图(13CNMR)

  5. 甲基异丁基酮肟红外图谱(IR2)

  6. 甲基异丁基酮肟Raman光谱

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
SA9450000
CHEMICAL NAME :
2-Pentanone, 4-methyl-, oxime
CAS REGISTRY NUMBER :
105-44-2
BEILSTEIN REFERENCE NO. :
1741644
LAST UPDATED :
199701
DATA ITEMS CITED :
3
MOLECULAR FORMULA :
C6-H13-N-O
MOLECULAR WEIGHT :
115.20
WISWESSER LINE NOTATION :
QNUY1&1Y1&1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>2 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
MEXPAG Medicina Experimentalis. (Basel, Switzerland) V.1-11, 1959-64; V.18-19, 1968-69. For publisher information, see JNMDBO. Volume(issue)/page/year: 11,137,1964
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
REFERENCE :
NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: AD277-689
毒理学数据：

急性毒性：小鼠经口LD50：>2mg/kg；

MSDS 展开↓

  4-Methyl-2-pentanone Oxime      Revision number: 5    
  SAFETY DATA SHEET
Section 1. IDENTIFICATION
  Product name:        4-Methyl-2-pentanone Oxime    
    
  Revision number:        5    
Section 2. HAZARDS IDENTIFICATION
  GHS classification
  PHYSICAL HAZARDS
    Category 4
  Flammable liquids
  HEALTH HAZARDS
    Category 2
  Skin corrosion/irritation
  Serious eye damage/eye irritation        Category 2A    
    Not classified
  ENVIRONMENTAL HAZARDS
  GHS label elements, including precautionary statements
  Pictograms or hazard symbols
  Signal word        Warning    
  Hazard statements        Combustible liquid    
    Causes skin irritation
    Causes serious eye irritation
  Precautionary statements:
    Keep away from flames and hot surfaces.
  [Prevention]
    Wash hands thoroughly after handling.
    Wear protective gloves and eye/face protection.
  [Response]        IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses,    
    if present and easy to do. Continue rinsing.
    If eye irritation persists: Get medical advice/attention.
    IF ON SKIN: Gently wash with plenty of soap and water.
    If skin irritation occurs: Get medical advice/attention.
    Take off contaminated clothing and wash before reuse.
  [Storage]        Store in a well-ventilated place. Keep cool.    
  [Disposal]        Dispose of contents/container through a waste management company authorized by    
    the local government.
Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substance/mixture:        Substance    
  Components:        4-Methyl-2-pentanone Oxime    
  Percent:        ....    
    105-44-2
  CAS Number:
  Synonyms:        Isobutyl Methyl Ketoxime , Isopropylacetone Oxime    
  4-Methyl-2-pentanone Oxime
Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Chemical Formula:        C6H13NO    
Section 4. FIRST AID MEASURES
  Inhalation:        Remove victim to fresh air and keep at rest in a position comfortable for breathing.    
    Get medical advice/attention if you feel unwell.
  Skin contact:        Remove/Take off immediately all contaminated clothing. Gently wash with plenty of    
    soap and water. If skin irritation or rash occurs: Get medical advice/attention.
  Eye contact:        Rinse cautiously with water for several minutes. Remove contact lenses, if present    
    and easy to do. Continue rinsing. If eye irritation persists: Get medical
    advice/attention.
    Get medical advice/attention if you feel unwell. Rinse mouth.
  Ingestion:
  Protection of first-aiders:        A rescuer should wear personal protective equipment, such as rubber gloves and air-    
    tight goggles.
Section 5. FIRE-FIGHTING MEASURES
    Dry chemical, foam, carbon dioxide.
  Suitable extinguishing
  media:
  Unsuitable extinguishing Water (It may scatter and spread fire.)
  media:
  Specific hazards arising Take care as it may decompose upon combustion or in high temperatures to
  from the chemical:        generate poisonous fume.    
  Precautions for firefighters: Fire-extinguishing work is done from the windward and the suitable fire-extinguishing
    method according to the surrounding situation is used. Uninvolved persons should
    evacuate to a safe place. In case of fire in the surroundings: Remove movable
    containers if safe to do so.
  Special protective        When extinguishing fire, be sure to wear personal protective equipment.    
  equipment for firefighters:
Section 6. ACCIDENTAL RELEASE MEASURES
  Personal precautions,        Use personal protective equipment. Keep people away from and upwind of spill/leak.    
  protective equipment and Ensure adequate ventilation. Entry to non-involved personnel should be controlled
  emergency procedures: around the leakage area by roping off, etc.
  Environmental precautions: Prevent product from entering drains.
  Methods and materials for Absorb spilled material in a suitable absorbent (e.g. rag, dry sand, earth, saw-dust).
  containment and cleaning In case of large amount of spillage, contain a spill by bunding. Adhered or collected
  up: material should be promptly disposed of, in accordance with appropriate laws and
    regulations.
  Prevention of secondary Remove all sources of ignition. Fire-extinguishing devices should be prepared in
    case of a fire. Use spark-proof tools and explosion-proof equipment.
  hazards:
Section 7. HANDLING AND STORAGE
  Precautions for safe handling
  Technical measures:        Handling is performed in a well ventilated place. Wear suitable protective equipment.    
    Prevent generation of vapour or mist. Keep away from flames and hot surfaces. Take
    measures to prevent the build up of electrostatic charge. Use explosion-proof
    equipment. Wash hands and face thoroughly after handling.
    Use a closed system, ventilation.
  Advice on safe handling: Avoid contact with skin, eyes and clothing.
  Conditions for safe storage, including any
  incompatibilities
  Storage conditions:        Keep container tightly closed. Store in a cool, dark and well-ventilated place.    
    Store away from incompatible materials such as oxidizing agents.
  Packaging material:        Comply with laws.    
  4-Methyl-2-pentanone Oxime
Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
  Engineering controls:        Install a closed system or local exhaust as possible so that workers should not be    
    exposed directly. Also install safety shower and eye bath.
  Personal protective equipment
  Respiratory protection: Vapor respirator. Follow local and national regulations.
  Hand protection:        Protective gloves.    
    Safety glasses. A face-shield, if the situation requires.
  Eye protection:
  Skin and body protection: Protective clothing. Protective boots, if the situation requires.
Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Physical state (20°C):        Liquid    
    Clear
  Form:
  Colour:        Colorless - Slightly pale yellow    
    No data available
  Odour:
  pH: No data available
  Melting point/freezing point:No data available
  Boiling point/range:        70°C/1.1kPa    
  Flash point:        78°C    
  Flammability or explosive
  limits:
  Lower:        No data available    
  Upper:        No data available    
  Relative density:        0.89    
  Solubility(ies):
  [Water]        No data available    
    No data available
  [Other solvents]
Section 10. STABILITY AND REACTIVITY
  Chemical stability:        Stable under proper conditions.    
  Possibility of hazardous No special reactivity has been reported.
  reactions:
  Conditions to avoid:        Open flame    
  Incompatible materials: Oxidizing agents
  Hazardous decomposition Carbon monoxide, Carbon dioxide, Nitrogen oxides (NOx)
  products:
Section 11. TOXICOLOGICAL INFORMATION
  Acute Toxicity:        ipr-mus LD50:200 mg/kg    
    orl-mus LD50:>2 g/kg
  Skin corrosion/irritation: No data available
  Serious eye        No data available    
  damage/irritation:
  Germ cell mutagenicity: No data available
  Carcinogenicity:
    No data available
  IARC =
  NTP =        No data available    
  Reproductive toxicity:        No data available    
  RTECS Number:        SA9450000    
Section 12. ECOLOGICAL INFORMATION
  Ecotoxicity:
  Fish:        No data available    
  Crustacea:        No data available    
    No data available
  Algae:
  Persistence / degradability: No data available
    No data available
  Bioaccumulative
  potential(BCF):
  4-Methyl-2-pentanone Oxime
Section 12. ECOLOGICAL INFORMATION
  Mobility in soil
    No data available
  Log Pow:
  Soil adsorption (Koc):        No data available    
    No data available
  Henry's Law
  constant(PaM3/mol):
Section 13. DISPOSAL CONSIDERATIONS
    Recycle to process, if possible. Consult your local regional authorities. You may be able to burn in a chemical
    incinerator equipped with an afterburner and scrubber system. Observe all federal, state and local regulations when
    disposing of the substance.
Section 14. TRANSPORT INFORMATION
    Does not correspond to the classification standard of the United Nations
  Hazards Class:
  UN-No:        Not listed    
Section 15. REGULATORY INFORMATION
  Safe management ordinance of dangerous chemical product (State Council announces on January 26, 2002
  and revised on February 16,2011): Safe use and production, the storage of a dangerous chemical, transport,
    loading and unloading were prescribed.

SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码：2928000090

概述：
2928000090 其他肼（联氨）及胲（羟胺）的有机衍生物。监管条件:无。增值税率:17.0%。退税率:9.0%。最惠国关税:6.5%。普通关税:20.0%
申报要素：
品名, 成分含量, 用途
摘要/Summary：
2928000090 other organic derivatives of hydrazine or of hydroxylamine VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:20.0%

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：33.54

2、  摩尔体积（cm3/mol）：128.1

3、  等张比容（90.2K）：288.8

4、  表面张力（dyne/cm）：25.8

5、  介电常数：

6、  偶极距（10-24cm3）：

7、  极化率：13.29

计算化学数据

1、  疏水参数计算参考值（XlogP）：1.5

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：2

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：8

8、  表面电荷：0

9、  复杂度：86.5

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

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