2-(1,1-二甲基丙基)苯酚

2-(1,1-二甲基丙基)苯酚 基本信息
CAS号 3279-27-4 分子式 C11H16O
分子量 164.24400 精确质量 　164.12000
PSA 　20.23000 LogP 　3.07980
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目录
基本信息 物化性质 安全信息 合成路线 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：
3279-27-4
3D弹球模型：
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分子式：
C11H16O
分子量：
164.24400
中文名称：
2-(1,1-二甲基丙基)苯酚
英文名称：
2-(2-methylbutan-2-yl)phenol
中文别名：
2-(1,1-二甲基丙基)苯酚;
2-特戊基苯酚;
2-叔戊基苯酚
英文别名：
2-(2-methylbutan-2-yl)phenol;
tert-pentylphenol;
2-(1,1-DIMETHYLPROPYL)PHENOL;
o-tert-Amylphenol;
2-tert-Amylphenol;
tert-amylphenol;
EINECS 221-916-9;
2-t-amylphenol;
2-tert-Pentylphenol
精确分子量/精确质量：
164.12000
极性分子表面积/PSA：
20.23000
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。
EINECS：
221-916-9
InChI：
The Key: BGRKGHSKCFAPCL-UHFFFAOYSA-N

物化性质展开↓

外观与性状：
透明液体
密度：
0.96 g/cm3
熔点：
-5ºC BOLING
沸点：
234.3ºC at 760 mmHg
闪点：
> 100ºC
折射率：
1.509
存储条件/存储方法：

常温 ，避光，通风干燥处

稳定性相关：

常温常压下稳定  

其它信息：

1.       性状：不确定

2.       密度d（g/mL,25/4℃）：0.98

3.       相对蒸汽密度（g/mL,空气=1）：不确定

4.       熔点mp（ºC）：不确定                   

5.       沸点（ºC,常压）：不确定                                             

6.       沸点bp（ºC,4mm）：92

7.       折射率：不确定

8.       闪点fp（ºC）：不确定     

9.       比旋光度（º）：不确定

10.    自燃点或引燃温度（ºC）：不确定

11.    蒸气压（kPa,25ºC）：不确定

12.    饱和蒸气压（kPa,60ºC）：不确定

13.    燃烧热（KJ/mol）：不确定

14.    临界温度（ºC）：不确定

15.    临界压力（KPa）：不确定

16.    油水（辛醇/水）分配系数的对数值：不确定

17.    爆炸上限（%,V/V）：不确定

18.    爆炸下限（%,V/V）：不确定

19.    溶解性：不确定

安全信息展开↓

海关代码：
2907199090

合成路线查看所有的合成路线

  • 80-46-6

    对叔戊基苯酚

  • →

  • 3279-27-4

    2-(1,1-二甲基丙基)苯酚

  • 563-46-2

    2-甲基-1-丁烯

  • +

  • 108-95-2

    苯酚

  • →

  • 3279-27-4

    2-(1,1-二甲基丙基)苯酚

  • 75-85-4

    2-甲基-2-丁醇

  • +

  • 108-95-2

    苯酚

  • →

  • 3279-27-4

    2-(1,1-二甲基丙基)苯酚

  • +

  • 80-46-6

    对叔戊基苯酚

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↓

  2-tert-Amylphenol
  SAFETY DATA SHEET
Section 1. IDENTIFICATION
  Product name:        2-tert-Amylphenol    
Section 2. HAZARDS IDENTIFICATION
  GHS classification
  PHYSICAL HAZARDS        Not classified    
  HEALTH HAZARDS
  Skin corrosion/irritation        Category 1C    
    Category 1
  Serious eye damage/eye irritation
  ENVIRONMENTAL HAZARDS        Not classified    
  GHS label elements, including precautionary statements
  Pictograms or hazard symbols
  Signal word        Danger    
  Hazard statements        Causes severe skin burns and eye damage    
  Precautionary statements:
  [Prevention]        Do not breathe dust/fume/gas/mist/vapours/spray.    
    Wash hands thoroughly after handling.
    Wear protective gloves/eye protection/face protection.
    IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for
  [Response]
    breathing.
    IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
    IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses,
    if present and easy to do. Continue rinsing.
    IF ON SKIN (or hair): Remove/Take off immediately all contaminated clothing. Rinse
    skin with water/shower.
    Wash contaminated clothing before reuse.
    Immediately call a POISON CENTER or doctor/physician.
  [Storage]        Store locked up.    
  [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:        2-tert-Amylphenol    
  Percent:        >98.0%(GC)    
    3279-27-4
  CAS Number:
  Synonyms:        2-(1,1-Dimethylpropyl)phenol , 2-tert-Pentylphenol    
  2-tert-Amylphenol
Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Chemical Formula:        C11H16O    
Section 4. FIRST AID MEASURES
  Inhalation:        Remove victim to fresh air and keep at rest in a position comfortable for breathing.    
    Immediately call a POISON CENTER or doctor/physician.
  Skin contact:        Remove/Take off immediately all contaminated clothing. Gently wash with plenty of    
    soap and water. Immediately call a POISON CENTER or doctor/physician.
  Eye contact:        Rinse cautiously with water for several minutes. Remove contact lenses, if present    
    and easy to do. Continue rinsing.Immediately call a POISON CENTER or
    doctor/physician.
    Immediately call a POISON CENTER or doctor/physician. Rinse mouth. Do NOT
  Ingestion:
    induce vomiting.
  Protection of first-aiders:        A rescuer should wear personal protective equipment, such as rubber gloves and air-    
    tight goggles.
Section 5. FIRE-FIGHTING MEASURES
  Suitable extinguishing        Dry chemical, foam, carbon dioxide.    
  media:
  Unsuitable extinguishing Water (It may scatter and spread fire.)
  media:
  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
    Use extra personal protective equipment (self-contained breathing apparatus). Keep
  Personal precautions,
  protective equipment and people away from and upwind of spill/leak. Ensure adequate ventilation. Entry to non-
  emergency procedures: involved personnel should be controlled 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
  Precautions for safe handling
  Technical measures:        Handling is performed in a well ventilated place. Wear suitable protective equipment.    
    Prevent generation of vapour or mist. Wash hands and face thoroughly after
    handling.
    Use a closed system if possible. Use a ventilation, local exhaust if vapour or aerosol
    will be generated.
  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 and dark place.    
    Store under inert gas.
    Store locked up.
    Store away from incompatible materials such as oxidizing agents.
    Air-sensitive
  Packaging material:        Comply with laws.    
Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
    Install a closed system or local exhaust. Also install safety shower and eye bath.
  Engineering controls:
  2-tert-Amylphenol
Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
  Personal protective equipment
  Respiratory protection: Half or full facepiece respirator, self-contained breathing apparatus(SCBA), supplied
    air respirator, etc. Use respirators approved under appropriate government standards
    and follow local and national regulations.
  Hand protection:        Impervious gloves.    
    Safety goggles. A face-shield, if the situation requires.
  Eye protection:
  Skin and body protection: Impervious 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:        92°C/0.5kPa    
  Flash point:        No data available    
  Flammability or explosive
  limits:
  Lower:        No data available    
  Upper:        No data available    
  Relative density:        0.98    
  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:
  Incompatible materials: Oxidizing agents
  Hazardous decomposition Carbon monoxide, Carbon dioxide
  products:
Section 11. TOXICOLOGICAL INFORMATION
    No data available
  Acute Toxicity:
  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    
    No data available
  Reproductive toxicity:
Section 12. ECOLOGICAL INFORMATION
  Ecotoxicity:
  Fish:        No data available    
  Crustacea:        No data available    
  Algae:        No data available    
  Persistence / degradability: No data available
  Bioaccumulative        No data available    
  potential(BCF):
  Mobility in soil
  Log Pow:        No data available    
  Soil adsorption (Koc):        No data available    
  2-tert-Amylphenol
Section 12. ECOLOGICAL INFORMATION
  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:        8: Corrosive.    
    3145
  UN-No:
  Proper shipping name:        Alkylphenols, liquid, n.o.s.    
  Packing group:        III    
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：2907199090

概述：
2907199090 其他一元酚. 增值税率:17.0% 退税率:9.0% 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
摘要/Summary：
2907199090 other monophenols VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none 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：51.15

2、   摩尔体积（m3/mol）：171.0

3、   等张比容（90.2K）：410.1

4、   表面张力（dyne/cm）：33.0

5、   极化率（10-24cm3）20.27

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:1

3.氢键受体数量:1

4.可旋转化学键数量:2

5.互变异构体数量:3

6.拓扑分子极性表面积20.2

7.重原子数量:12

8.表面电荷:0

9.复杂度:140

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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