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4247-02-3价格

4247-02-3

4247-02-3结构式
4247-02-3结构式
  • 常用中文名:尼泊金异丁酯
  • 常用英文名:Isobutylparaben
  • CAS号:4247-02-3
  • 分子式:C11H14O3
  • 分子量:194.227
  • 相关类别: 化学试剂 有机试剂 酯类 丁酯类化合物
  • 发布时间:2018-03-18 08:00:00
  • 更新时间:2024-01-02 13:21:55
  • Isobutylparaben (Isobutyl 4-hydroxybenzoate) 是组成型雄烷受体 (CAR) 激活剂。Isobutylparaben 具有广谱抗菌 (antimicrobial) 活性,并广泛用于个人护理产品和化妆品中。

化源商城直购

中文名 4-羟基苯甲酸异丁酯
英文名 Isobutyl 4-hydroxybenzoate
中文别名 对羟基苯甲酸异丁酯
尼泊金异丁酯
英文别名 Benzoic acid, 4-hydroxy-, 2-methylpropyl ester
EINECS 224-208-8
Isobutyl 4-hydroxybenzoate
Isobutyl paraben
Benzoic acid, 4-hydroxy-, 2-methylpropyl ester (9CI)
2-methylpropyl 4-hydroxybenzoate
MFCD00020167
密度 1.1±0.1 g/cm3
沸点 302.3±15.0 °C at 760 mmHg
熔点 76°C
分子式 C11H14O3
分子量 194.227
闪点 125.4±13.2 °C
精确质量 194.094299
PSA 46.53000
LogP 3.28
外观性状 白色奶油色
蒸汽压 0.0±0.7 mmHg at 25°C
折射率 1.524
储存条件

避光,通风干燥处,密封保存

稳定性

常温常压下稳定,无色细小晶体或白色结晶性粉末。无臭。难溶于水(0.035g/100ml,25℃)。易溶于乙醇、冰醋酸、丙二醇和丙酮。

水溶解性 可溶于:甲醇
分子结构

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 -24cm 3):21.31

计算化学

1、 疏水参数计算参考值(XlogP):3.4

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:181

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

更多

1. 性状:白色结晶性粉末

2. 密度(g/mL, 25℃):不确定

3. 相对蒸汽密度(g/mL,空气=1):不确定

4. 熔点(ºC):75-77

5. 沸点(ºC,常压):不确定

6. 沸点(ºC .4mmHg):不确定

7. 折射率(nD20):不确定

8. 闪点(ºC):不确定

9. 比旋光度(º, C=10, 甲醇):不确定

10. 自燃点或引燃温度(ºC):不确定

11. 蒸气压(mmHg,20ºC):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:在水中的溶解度(g/100mg):10℃0.016g,20℃0.019g,25℃0.035g。易溶于乙醇、乙醚、丙酮、冰醋酸、丙二醇


Section I.Chemical Product and Company Identification
Chemical Name Isobutyl 4-Hydroxybenzoate
Portland OR
Synonym4-Hydroxybenzoic Acid Isobutyl Ester;
Isobutylparaben
Chemical FormulaC11H14O3
CAS Number4247-02-3

Section II.Composition and Information on Ingredients
Toxicology Data
Chemical NameCAS Number Percent (%)TLV/PEL
Min. 99.0 (T) Not available.Not available.
Isobutyl 4-Hydroxybenzoate4247-02-3

Section III. Hazards Identification
Acute Health EffectsIrritating 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.
Skin contact may result in sensitization. Always cover all exposed skin with an impermeable layer and use proper eye
protection. A OSHA/MSHA approved dust and vapor respirator is required when working with this material.
Follow safe industrial hygiene practices and always wear proper protective equipment when handling this compound.
Chronic Health EffectsCARCINOGENIC EFFECTS : Not available.
MUTAGENIC EFFECTS : Not available.
TERATOGENIC EFFECTS : Not available.
DEVELOPMENTAL TOXICITY: Not available.
Repeated or prolonged exposure to this compound is not known to aggravate existing medical conditions.

Section IV.First Aid Measures
Check for and remove any contact lenses. In case of contact, immediately flush eyes with plenty of water for at least 15
Eye Contact
minutes. Get medical attention.
In case of contact, immediately flush skin with plenty of water. Remove contaminated clothing and shoes. Wash clothing
Skin Contact
before reuse. Thoroughly clean shoes before reuse. Get medical attention.
InhalationIf the victim is not breathing, perform mouth-to-mouth resuscitation. Loosen tight clothing such as a collar, tie, belt or
waistband. If breathing is difficult, oxygen can be administered. Seek medical attention if respiration problems do not
improve.
IngestionINDUCE 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, perform mouth-to-mouth
resuscitation. 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.

Section V.Fire and Explosion Data
Not available.
May be combustible at high temperature.Auto-Ignition
Flammability
Flammable LimitsNot available.
Flash PointsNot available.
Combustion ProductsThese products are toxic carbon oxides (CO, CO2).
Fire Hazards
Not available.
Risks of explosion of the product in presence of mechanical impact: Not available.
Explosion Hazards
Risks of explosion of the product in presence of static discharge: Not available.
Fire Fighting Media
SMALL FIRE: Use DRY chemical powder.
LARGE FIRE: Use water spray, fog or foam. DO NOT use water jet.
and Instructions
Consult with local fire authorities before attempting large scale fire-fighting operations.
Continued on Next Page
Isobutyl 4-Hydroxybenzoate

Section VI.Accidental Release Measures
Spill CleanupIrritating material. Skin sensitizing material.
Use a shovel to put the material into a convenient waste disposal container. Consult federal, state, and/or local authorities for
Instructions
assistance on disposal.

Section VII. Handling and Storage
Handling and StorageIRRITANT. SKIN SENSITIZER. Keep away from heat. Mechanical exhaust required. When not in use, tightly seal the
container and store in a dry, cool place. Avoid excessive heat and light. Do not breathe dust.
Information

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

Section IX. Physical and Chemical Properties
Physical state @ 20°CSolid. (Crystal, powder. Whtie - almostSolubility
Soluble in methanol;
white.)
Very soluble in ethanol, ether, acetone;
Very slightly soluble in water.
Not available.
Specific Gravity
Molecular Weight194.23Partition CoefficientLOG Pow: 3.11
Boiling PointNot available.Vapor PressureNot applicable.
Melting Point76°C (168.8°F)Vapor DensityNot available.
Not available.Not available.
Refractive IndexVolatility
Critical TemperatureNot available.OdorNot available.
Not available.Not available.
ViscosityTaste

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

Section XI. Toxicological Information
RTECS NumberDH2247000
Eye Contact. Ingestion. Inhalation.
Routes of Exposure
Not available.
Toxicity Data
CARCINOGENIC EFFECTS : Not available.
Chronic Toxic Effects
MUTAGENIC EFFECTS : Not available.
TERATOGENIC EFFECTS : Not available.
DEVELOPMENTAL TOXICITY: Not available.
Repeated or prolonged exposure to this compound is not known to aggravate existing medical conditions.
Irritating to eyes and skin on contact. Inhalation causes irritation of the lungs and respiratory system. Inflammation of the eye
Acute Toxic Effects
is characterized by redness, watering, and itching. Skin inflammation is characterized by itching, scaling, reddening, or,
occasionally, blistering.
Skin contact may result in sensitization. Always cover all exposed skin with an impermeable layer and use proper eye
protection. A OSHA/MSHA approved dust and vapor respirator is required when working with this material.
Follow safe industrial hygiene practices and always wear proper protective equipment when handling this compound.

Section XII.Ecological Information
Not available.
Ecotoxicity
Environmental FateNot available.
Continued on Next Page
Isobutyl 4-Hydroxybenzoate

Section XIII. Disposal Considerations
Waste DisposalRecycle to process, if possible. Consult your local regional authorities. You may be able to dissolve or mix material with 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
Not a DOT controlled material (United States).
DOT Classification
PIN NumberNot applicable.
Proper Shipping NameNot applicable.
Packing Group (PG)Not applicable.
DOT Pictograms

Section XV. Other Regulatory Information and Pictograms
TSCA Chemical InventoryThis 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 ClassificationOn DSL.
(Canada)
EINECS Number (EEC) 224-208-8
EEC Risk StatementsR36/37/38- Irritating to eyes, respiratory system and skin.
R43- May cause sensitization by skin contact.


SECTION 16 - ADDITIONAL INFORMATION
N/A

毒理学数据:

1 、急性毒性:小鼠皮下LD50:2600mg/kg 2、主要的刺激性影响

在皮肤上面:可能引起发炎

在眼睛上面:可能引起发炎

过敏作用:没有已知的敏化影响

生态学数据:

该物质对环境可能有危害,对水体应给予特别注意

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DH2247000
CHEMICAL NAME :
Benzoic acid, p-hydroxy-, isobutyl ester
CAS REGISTRY NUMBER :
4247-02-3
BEILSTEIN REFERENCE NO. :
2642305
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C11-H14-O3
MOLECULAR WEIGHT :
194.25
WISWESSER LINE NOTATION :
QR DVO1Y1&1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
2600 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4- 1898- Volume(issue)/page/year: 128,135,1960

符号 GHS07 GHS09
GHS07, GHS09
信号词 Warning
危害声明 H315-H319-H411
警示性声明 P305 + P351 + P338
危害码 (欧洲) Xn: Harmful;
风险声明 (欧洲) 51/53
安全声明 (欧洲) S22-S24/25
危险品运输编码 UN 3077 9/PG 3
RTECS号 DH2247000
海关编码 2918290000

~%

4247-02-3结构式

4247-02-3

文献:Archiv der Pharmazie (Weinheim, Germany), , vol. 276, p. 154,162

由对羟基苯甲酸与异丁醇酯化而得。酯化反应在硫酸存在下进行,以苯或甲苯为溶剂,加热回流反应,得到对羟基苯甲酸异丁酯。按《日本食品添加物公定书》规定,产品纯度应在99%以上。该品毒性较小,鼠口服LD50为8.38g/kg。

由对羟基苯甲酸与异丁醇在硫酸存在下,用苯或甲苯之类的共沸溶剂,加热回流而得。

海关编码 2918290000
中文概述 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
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%