3-甲基-1-苯基-2-丁酮

3-甲基-1-苯基-2-丁酮 基本信息
CAS号 2893-05-2 分子式 C11H14O
分子量 162.22800 精确质量 　162.10400
PSA 　17.07000 LogP 　2.45420
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目录
基本信息 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：
2893-05-2
3D弹球模型：
立即前往扯扯看
分子式：
C11H14O
分子量：
162.22800
中文名称：
3-甲基-1-苯基-2-丁酮
英文名称：
3-methyl-1-phenylbutan-2-one
中文别名：
3-甲基-1-苯基-2-丁酮;
苄基异丙基甲酮
英文别名：
3-methyl-1-phenylbutan-2-one;
3-METHYL-1-PHENYL-2-BUTANONE;
Benzyl Isopropyl Ketone;
3-Methyl-1-phenylbutan-2-one;
3-methyl-1-phenyl-butan-2-one;
Benzyl isopropyl ketone;
isopropylbenzylketone;
1-phenyl-3-methyl-2-butanone;
3-Methyl-1-phenyl-2-butanone;
2-Butanone,3-methyl-1-phenyl
精确分子量/精确质量：
162.10400
极性分子表面积/PSA：
17.07000
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：
MFCD00040487
EINECS：
220-765-6
BRN：
2042880
InChI：
InChI=1/C11H14O/c1-9(2)11(12)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

物化性质展开↓

密度：
0,968 g/cm3
沸点：
237-240°C
闪点：
237-240°C
折射率：
1.5040
蒸汽压：
0.0459mmHg at 25°C
存储条件/存储方法：

密闭于阴凉干燥环境中

稳定性相关：

  遵照规定使用和储存则不会分解。

其它信息：

1.       性状：无可用

2.       密度（g/mL,25/4℃）：0.968

3.       相对蒸汽密度（g/mL,空气=1）：无可用

4.       熔点（ºC）：无可用

5.       沸点（ºC,常压）：237-240

6.       沸点（ºC,5.2kPa）：无可用

7.       折射率：1.504

8.       闪点（ºC）：无可用

9.       比旋光度（º）：无可用

10.    自燃点或引燃温度（ºC）：无可用

11.    蒸气压（kPa,25ºC）：无可用

12.    饱和蒸气压（kPa,60ºC）：无可用

13.    燃烧热（KJ/mol）：无可用

14.    临界温度（ºC）：无可用

15.    临界压力（KPa）：无可用

16.    油水（辛醇/水）分配系数的对数值：无可用

17.    爆炸上限（%,V/V）：无可用

18.    爆炸下限（%,V/V）：无可用

19.    溶解性：无可用

安全信息展开↓

海关代码：
2914399090
安全说明：
S24/25
安全标志：
S24/25:防止皮肤和眼睛接触。

合成路线查看所有的合成路线

  • 31648-19-8

    methyl 2,2-dimethyl-3-oxo-4-phenylbutanoate

  • →

    ~99%

  • 2893-05-2

    3-甲基-1-苯基-2-丁酮

  • 1062323-45-8

    tert-butyl 2,2-dimethyl-3-oxo-4-phenylbutanoate

  • →

    ~98%

  • 2893-05-2

    3-甲基-1-苯基-2-丁酮

  • 1062323-46-9

    benzyl 2,2-dimethyl-3-oxo-4-phenylbutanoate

  • →

    ~97%

  • 2893-05-2

    3-甲基-1-苯基-2-丁酮

化学图谱

  1. 3-甲基-1-苯基-2-丁酮红外图谱(IR1)

  2. 3-甲基-1-苯基-2-丁酮质谱(MS)

  3. 3-甲基-1-苯基-2-丁酮核磁图(13CNMR)

  4. 3-甲基-1-苯基-2-丁酮Raman光谱

  5. 3-甲基-1-苯基-2-丁酮核磁图(1HNMR)

上一页 1/4 下一页

毒理性展开↓

生态数据：

该物质对环境可能有危害，对水体应给予特别注意。

MSDS 展开↓

  3-Methyl-1-phenyl-2-butanone      Revision number: 1    
  SAFETY DATA SHEET
Section 1. BASE INFORMATION
  Product name:        3-Methyl-1-phenyl-2-butanone    

  Revision number:        1    
Section 2. HAZARDS IDENTIFICATION
  Classification of the GHS
  PHYSICAL HAZARDS        Not classified    
  HEALTH HAZARDS        Not classified    
    Not classified
  ENVIRONMENTAL HAZARDS
  GHS label elements
    None
  Pictograms or hazard symbols
  Signal word        No signal word    
    None
  Hazard statement
  Precautionary statements        None    
Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substance/mixture:        Substance    
  Component(s):        3-Methyl-1-phenyl-2-butanone    
  Percent:        >98.0%(GC)    
  CAS Number:        2893-05-2    
  Synonyms:        Benzyl Isopropyl Ketone    
  Chemical Formula:        C11H14O    
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. Rinse skin with    
    water/shower. 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.
  Ingestion:        Get medical advice/attention if you feel unwell. Rinse mouth.    
    A rescuer should wear personal protective equipment, such as rubber gloves and air-
  Protection of first-aiders:
    tight goggles.
Section 5. FIRE-FIGHTING MEASURES
  Suitable extinguishing        Dry chemical, foam, carbon dioxide.    
  media:
  Extinguishing media not to Water (It may scatter and spread fire.)
  be used:
  3-Methyl-1-phenyl-2-butanone
Section 5. FIRE-FIGHTING MEASURES
  Specific methods:        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
    Use personal protective equipment. Keep people away from and upwind of spill/leak.
  Personal precautions,
  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.
Section 7. HANDLING AND STORAGE
  Handling
  Technical measures:        Handling is performed in a well ventilated place. Wear suitable protective equipment.    
    Prevent generation of vapor or mist. Wash hands and face thoroughly after handling.
    Use a ventilation, local exhaust if vapor or aerosol will be generated.
  Advice on safe handling:        Avoid contact with skin, eyes and clothing.    
  Storage
    Keep container tightly closed. Store in a cool and dark place.
  Storage conditions:
    Store away from incompatible materials such as oxidizing agents.
    Law is followed.
  Packaging material:
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.    
  Eye protection:        Safety glasses. A face-shield, if the situation requires.    
  Skin and body protection: Protective clothing. Protective boots, if the situation requires.
Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Physical state (20°C):        Liquid    
  Form:        clear    
  Color:        Very pale yellow - Yellow    
  Odor:        No data available    
  pH: No data available
  Melting point/freezing point:No data available
  Boiling Point/Range:        240 °C    
  Flash Point:        No data available    
  Explosive limits
  Lower:        No data available    
  Upper:        No data available    
  Density:        0.97    
  Solubility:        No data available    
Section 10. STABILITY AND REACTIVITY
  Stability:        Stable under proper conditions.    
    No special reactivity has been reported.
  Reactivity:
  Incompartible materials: oxidizing agents
  3-Methyl-1-phenyl-2-butanone
Section 10. STABILITY AND REACTIVITY
  Hazardous Decomposition Carbon monoxide, Carbon dioxide
  Products:
Section 11. TOXICOLOGICAL INFORMATION
  Acute Toxicity:        No data available    
  Skin corrosion/irritation: No data available
  Serious eye        No data available    
  damage/irritation:
  Germ cell mutagenicity: No data available
  Carcinogenicity:
  IARC =        No data available    
  NTP =        No data available    
  Reproductive toxicity:        No data available    
Section 12. ECOLOGICAL INFORMATION
  Ecotoxicity:
    No data available
  Fish:
  Crustacea:        No data available    
    No data available
  Algae:
  Persistence / degradability: No data available
    No data available
  Bioaccumulative
  potential(BCF):
  Mobillity in soil
  log Pow:        No data available    
    No data available
  Soil adsorption (Koc):
  Henry's Law        No data available    
  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
  Hazards Class:        Does not correspond to the classification standard of the United Nations    
    Not Listed
  UN-No:
Section 15. REGULATORY INFORMATION
  Safe management ordinance of dangerous chemical product (State Council announces on January 26,
  2002): Safe use and production, the storage of a dangerous chemical, transport, loading and unloading were
    prescribed.
  3-Methyl-1-phenyl-2-butanone

SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码：2914399090

概述：
2914399090. 其他不含其他含氧基的芳香酮. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:5.5%. 普通关税:30.0%
申报要素：
品名, 成分含量, 用途, 丙酮报明包装
摘要/Summary：
2914399090. other aromatic ketones without other oxygen function. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:5.5%. General tariff:30.0%

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：49.68

2、   摩尔体积（m3/mol）：169.2

3、   等张比容（90.2K）：405.6

4、   表面张力（dyne/cm）：32.9

5、   极化率（10-24cm3）：19.69

计算化学数据

1、   疏水参数计算参考值（XlogP）：2.5

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、   拓扑分子极性表面积（TPSA）：17.1

6、   重原子数量：12

7、   表面电荷：0

8、   复杂度：143

9、   同位素原子数量：0

10、   确定原子立构中心数量：0

11、   不确定原子立构中心数量：0

12、   确定化学键立构中心数量：0

13、   不确定化学键立构中心数量：0

14、   共价键单元数量：1

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