仲丁基 4-羟基苯甲酸

仲丁基 4-羟基苯甲酸 基本信息
CAS号 17696-61-6 分子式 C11H14O3
分子量 194.22700 精确质量  194.09400
PSA  46.53000 LogP  2.34750

基本信息 展开↓

CAS号:
17696-61-6
3D弹球模型:
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分子式:
C11H14O3
分子量:
194.22700
中文名称:
仲丁基 4-羟基苯甲酸
英文名称:
butan-2-yl 4-hydroxybenzoate
中文别名:
仲丁基 4-羟基苯甲酸;
4-羟基苯甲酸 1-甲基丙酯;
4-羟基苯甲酸仲丁酯
英文别名:
butan-2-yl 4-hydroxybenzoate;
sec-Butyl 4-Hydroxybenzoate;
4-Hydroxy-benzoesaeure-sek.-butylester;
p-Hydroxybenzoesaeure-2-butylester;
4-Hydroxybenzoic Acid sec-Butyl Ester;
sec-Butylparaben;
sec-Butyl 4-hydroxybenzoate;
4-Hydroxy-benzoesaeure-sec-butylester;
4-Hydroxybenzoic acid 1-methylpropyl ester;
4-hydroxy-benzoic acid sec-butyl ester;
methylpropyl paraben
精确分子量/精确质量:
194.09400
极性分子表面积/PSA:
46.53000
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:
241-697-3
InChI:
The Key: ZUOTXZHOGPQFIU-UHFFFAOYSA-N

物化性质展开↓

密度:
1.105g/cm3
熔点:
60ºC
沸点:
210ºC / 25mmHg
闪点:
125.4ºC
折射率:
1.524
蒸汽压:
0.000556mmHg at 25°C
其它信息:

1.       性状:不确定

2.       密度(g/mL,25/4):不确定

3.       相对蒸汽密度(g/mL,空气=1):不确定

4.       熔点(ºC):60

5.       沸点(ºC,常压):不确定

6.       沸点(ºC, 25mmHg):210

7.       折射率:不确定

8.       闪点(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:
2918290000
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

  • 78-92-2

    仲丁醇

  • +

  • 99-96-7

    乙酰水杨酸杂质A

  • 17696-61-6

    仲丁基 4-羟基苯甲酸

化学图谱

  1. 仲丁基 4-羟基苯甲酸红外图谱(IR1)

  2. 仲丁基 4-羟基苯甲酸红外图谱(IR2)

  3. 仲丁基 4-羟基苯甲酸质谱(MS)

  4. 仲丁基 4-羟基苯甲酸核磁图(13CNMR)

  5. 仲丁基 4-羟基苯甲酸核磁图(1HNMR)

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MSDS 展开↓


Section I.Chemical Product and Company Identification
    Chemical Name 4-Hydroxybenzoic Acid sec-Butyl Ester
    Portland OR
    Synonym        sec-Butyl 4-hydroxybenzoate    
    Chemical Formula        HOC6H4COOCH(CH3)CH2CH3    
    CAS Number        17696-61-6    

Section II.        Composition and Information on Ingredients    
    Chemical Name        CAS Number Percent (%)        TLV/PEL        Toxicology Data    
    4-Hydroxybenzoic Acid sec-Butyl Ester        17696-61-6 Min. 98.0 (T) Not available.        Not available.    

Section III. Hazards Identification
    Acute Health Effects        Irritating to eyes and skin on contact. Inhalation causes irritation of the lungs and respiratory system. Inflammation of the    
    eye is characterized by redness, watering, and itching. Skin inflammation is characterized by itching, scaling, reddening,
    or, occasionally, blistering. Follow safe industrial hygiene practices and always wear proper protective equipment when
    handling this compound.
    CARCINOGENIC EFFECTS : Not available.
    Chronic Health Effects
    MUTAGENIC EFFECTS : Not available.
    TERATOGENIC EFFECTS : Not available.
    DEVELOPMENTAL TOXICITY: Not available.
    There is no known effect from chronic exposure to this product. Repeated or prolonged exposure to this compound is
    not known to aggravate existing medical conditions.

Section IV.        First Aid Measures    
    Eye Contact        Check for and remove any contact lenses. IMMEDIATELY flush eyes with runing water for at least 15 minutes. keeping    
    eyelids open. COLD water may be used. DO NOT use an eye oitment. Flush eyes with running water for a minimum of
    15 minutes, occasionally lifting the upper eyelids. Seek medical attention. Treat symptomatically and supportively.
    Skin Contact        After contact with skin, wash immediately with plenty of water. Gently and thorough wash the contaminated skin with    
    running water and non-abrasive soap. Be particularly careful to clean folds, crevices, creases and groin. COLD water
    may be used. Cover the irritated skin with an emollient. Seek medical attention. Treat symptomatically and supportively.
    Wash any contaminated clothing before reusing.
    Inhalation        If the victim is not breathing, perform artificial respiration. Loosen tight clothing such as a collar, tie, belt or waistband. If    
    breathing is difficult, oxygen can be administered. Seek medical attention. Treat symptomatically and supportively.
    Ingestion        INDUCE VOMITING by sticking finger in throat. Lower the head so that the vomit will not reenter the mouth and throat.    
    Loosen tight clothing such as a collar, tie, belt, or waistband. If the victim is not breathing, administer artificial respiration.
    Examine the lips and mouth to ascertain whether the tissues are damaged, a possible indication that the toxic material
    was ingested; the absence of such signs, however, is not conclusive. Seek immediate medical attention and, if possible,
    show the chemical label. Treat symptomatically and supportively.

Section V.        Fire and Explosion Data    
    Auto-Ignition        Not available.    
    Flammability        May be combustible at high temperature.    
    Flash Points        Flammable Limits        Not available.    
    Not available.
    Combustion Products        These products are toxic carbon oxides (CO, CO 2).    
    Fire Hazards
    No specific information is available regarding the flammability of this compound in the presence of various materials.
    Explosion Hazards        Risks of explosion of the product in presence of mechanical impact: Not available.    
    Risks of explosion of the product in presence of static discharge: Not available.
    No additional information is available regarding the risks of explosion.
    Fire Fighting Media
    SMALL FIRE: Use DRY chemicals, CO 2, water spray or foam.
    and Instructions        LARGE FIRE: Use water spray, fog or foam. DO NOT use water jet.    
    Continued on Next Page
    H04e namet)ams (Europe)mpany Identifi

Section VI.        Accidental Release Measures    
    Spill Cleanup        Irritating material.    
    Instructions        In case of a spill and/or a leak, always shut off any sources of ignition, ventilate the area, and exercise caution. Use a    
    shovel to put the material into a convenient waste disposal container. Finish cleaning the spill by rinsing any
    contaminated surfaces with copious amounts of water. Consult federal, state, and/or local authorities for assistance on
    disposal.

Section VII. Handling and Storage
    IRRITANT. Keep away from heat and sources of ignition. Mechanical exhaust required. When not in use, tightly seal the
    Handling and Storage
    container and store in a dry, cool place. Avoid excessive heat and light. DO NOT breathe dust.
    Information
    Always store away from incompatible compounds such as oxidizing agents.

Section VIII. Exposure Controls/Personal Protection
    Engineering Controls        Use process enclosures, local exhaust ventilation, or other engineering controls to keep airborne levels below    
    recommended exposure limits. If user operations generate dust, fume or mist, use ventilation to keep exposure to
    airborne contaminants below the exposure limit.
    Personal Protection        Splash goggles. Lab coat. Dust respirator. Boots. Gloves. Suggested protective clothing might not be sufficient; consult    
    a specialist BEFORE handling this product.
    Exposure Limits        Not available.    

Section IX. Physical and Chemical Properties
    Solubility
    Physical state @ 20°C        Crystalline powder.        Not available.    
    Not available.
    Specific Gravity
    Molecular Weight        194.23        Partition Coefficient        Not available.    
    Boiling Point        Not available.        Vapor Pressure        Not available.    
    Melting Point        60°C (140°F)        Vapor Density        Not available.    
    Not available.        Volatility        Not available.    
    Refractive Index
    Critical Temperature        Not available.        Odor        Not available.    
    Viscosity        Not available.        Taste        Not available.    

Section X.        Stability and Reactivity Data    
    Stability    
This material is stable if stored under proper conditions. (See Section VII for instructions)    
    Conditions of Instability        Avoid excessive heat and light.    
    Incompatibilities
    Reactive with oxidizing agents.

Section XI. Toxicological Information
    RTECS Number        Not available.    
    Eye contact. Ingestion. Inhalation.
    Routes of Exposure
    Toxicity Data        Not available.    
    Chronic Toxic Effects        CARCINOGENIC EFFECTS : Not available.    
    MUTAGENIC EFFECTS : Not available.
    TERATOGENIC EFFECTS : Not available.
    DEVELOPMENTAL TOXICITY: Not available.
    There is no known effect from chronic exposure to this product. Repeated or prolonged exposure to this compound is not
    known to aggravate existing medical conditions.
    Acute Toxic Effects        Irritating to eyes and skin on contact. Inhalation causes irritation of the lungs and respiratory system. Inflammation of the    
    eye is characterized by redness, watering, and itching. Skin inflammation is characterized by itching, scaling, reddening,
    or, occasionally, blistering. Follow safe industrial hygiene practices and always wear proper protective equipment when
    handling this compound.
    Continued on Next Page
    4-Hydroxybenzoic Acid sec-Butyl Ester

Section XII.        Ecological Information    
    Ecotoxicity        Not available.    
    Environmental Fate        Not available.    

Section XIII. Disposal Considerations
    Recycle to process, if possible. Consult your local or regional authorities. You may be able to dissolve or mix material with
    Waste Disposal
    a combustible solvent and 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 XIV. Transport Information
    DOT Classification        Not a DOT controlled material (United States).    
    PIN Number        Not applicable.    
    Proper Shipping Name
    Not applicable.
    Packing Group (PG)        Not applicable.    
    DOT Pictograms

Section XV. Other Regulatory Information and Pictograms
    TSCA Chemical Inventory        This product is NOT on the EPA Toxic Substances Control Act (TSCA) inventory. The following notices are required by 40    
    CFR 720.36 (C) for those products not on the inventory list:
    (EPA)
    (i) These products are supplied solely for use in research and development by or under the supervision of a technically
    qualified individual as defined in 40 CFR 720.0 et sec.
    (ii) The health risks of these products have not been fully determined. Any information that is or becomes available will be
    supplied on an MSDS sheet.
    WHMIS Classification        Not available.    
    (Canada)
    EINECS Number (EEC) Not available.
    EEC Risk Statements        Not available.    


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2918290000

概述:
2918290000 其他含酚基但不含其他含氧基羧酸及其酸酐、酰卤化物、过氧化物和过氧酸及它们的衍生物。监管条件:AB(入境货物通关单,出境货物通关单)。增值税率:17.0%。退税率:9.0%。最惠国关税:6.5%。普通关税:30.0%
申报要素:
品名, 成分含量, 用途
监管条件:
A.入境货物通关单B.出境货物通关单
检验检疫:
R.进口食品卫生监督检验S.出口食品卫生监督检验
摘要/Summary:
HS: 2918290000 other carboxylic acids with phenol function but without other oxygen function, their anhydrides, halides, peroxides, peroxyacids and their derivatives Tax rebate rate:9.0% Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward) VAT:17.0% MFN tariff:6.5% 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:53.76

2、   摩尔体积(m3/mol):175.6

3、   等张比容(90.2K):443.8

4、   表面张力(dyne/cm):40.7

5、   极化率10-24cm3):21.31

计算化学数据


1、   疏水参数计算参考值(XlogP):2.8

2、   氢键供体数量:1

3、   氢键受体数量:3

4、   可旋转化学键数量:4

5、   互变异构体数量:3

6、   拓扑分子极性表面积(TPSA):46.5

7、   重原子数量:14

8、   表面电荷:0

9、   复杂度:183

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:1

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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