仲丁基 4-羟基苯甲酸 | 17696-61-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 仲丁基 4-羟基苯甲酸
• 中文别名: 4-羟基苯甲酸仲丁酯；仲丁基4-羟基苯甲酸；4-羟基苯甲酸1-甲基丙酯
• 英文名称: sec-butyl 4-hydroxybenzoate
• 英文别名: sec-butylparaben；4-hydroxy-benzoic acid sec-butyl ester；4-Hydroxy-benzoesaeure-sec-butylester；methylpropyl paraben；4-Hydroxy-benzoesaeure-sek.-butylester；p-Hydroxybenzoesaeure-2-butylester；butan-2-yl 4-hydroxybenzoate
• CAS: 17696-61-6
• 化学式: C₁₁H₁₄O₃
• mdl: MFCD00059626
• 分子量: 194.23
• InChiKey: ZUOTXZHOGPQFIU-UHFFFAOYSA-N

物化性质

• 熔点：
  60°C
• 沸点：
  210 °C / 25mmHg
• 密度：
  1.105
• 闪点：
  125℃
• 溶解度：
  可溶于氯仿（少许）、乙酸乙酯（少许）、甲醇（少许）
• 保留指数：
  1667

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.363
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 安全说明：
  S24/25
• 海关编码：
  2918290000

SDS

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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

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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.

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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.

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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.

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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
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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.

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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.

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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.

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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.

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Section X. Stability and Reactivity Data
Stability

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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.

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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

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

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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.

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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

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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.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  仲丁基 4-羟基苯甲酸 在 potassium phosphate 、 C₅₀H₆₄Cl₂N₄O₄Rh₂ 、 potassium carbonate 作用下， 以 甲苯 、 乙腈 为溶剂， 反应 29.0h， 生成 sec-butyl 4-[(triisopropylsilyl)ethynyl]benzoate
  参考文献：
  名称：

  铑催化芳基氨基甲酸酯与炔丙基醇的C-O键炔化

  摘要：

  描述了铑催化的芳基氨基甲酸酯与炔丙醇的炔基化反应。这种方法可以通过C–O键活化从氨基甲酸芳基酯提供芳基乙炔。炔丙醇用作炔化剂允许使用与有机金属亲核试剂不相容的多种官能团。该反应还用于扩大氨基甲酸酯部分作为可转化的邻位导向基团的效用。

  DOI：

  10.1021/acs.orglett.8b00674
• 作为产物：
  描述：

  仲丁醇 、 对羟基苯甲酸 在 硫酸 、 苯 作用下， 生成 仲丁基 4-羟基苯甲酸
  参考文献：
  名称：

  Metabolism and Pharmacokinetics of Oxazaphosphorines

  摘要：

  最常用的两种噁唑磷酰胺类药物是环磷酰胺和异环磷酰胺，尽管其他双功能烷化剂仍在研究中。这些药物的药理学特性由其代谢途径决定，因为母体药物相对不活跃。环磷酰胺通过激活生成4-羟基代谢物来消除母体化合物，尽管其他次要的失活途径也起作用。异环磷酰胺通过脱氯乙基化反应更大幅度地失活。更强大的4-羟基代谢物检测方法可能揭示这些药物的临床药理学更多信息，但目前最佳药效学数据显示，母体药物血浆浓度的逆向关系与毒性或抗肿瘤效应相关。环磷酰胺的代谢在应用高剂量化疗时尤为相关。代谢激活途径是可饱和的，因此在高剂量（大于2至4 g/m²）下，药物以失活代谢物的形式排出的比例更大。然而，环磷酰胺和异环磷酰胺都能诱导自身代谢。由于大多数高剂量方案需要连续输注或几天的分次给药，代谢饱和可通过自诱导部分得到补偿。尽管可以对负责激活4-羟基化反应的细胞色素P450同工酶和介导脱氯乙基化反应的同工酶进行定量区分，但临床上尚未证明选择性诱导激活途径或抑制失活途径的能力。描述和预测饱和和自诱导对环磷酰胺净激活相对贡献的数学模型已开发出来。然而，这些模型需要仔细验证，并且可能不适用于它们所衍生的给药方案之外。另一个复杂之处在于这两种药物的手性本质，有迹象表明一种对映体可能比另一种具有更有利的代谢特征。由于其抗肿瘤活性，噁唑磷酰胺类药物在引入临床实践30多年后，仍然是广泛研究的主题。进一步发展分析和分子药理学技术可能进一步优化它们的使用，并允许设计更具选择性的类似物。

  DOI：

  10.2165/00003088-200038040-00001

文献信息

• Precursors for fragrant ketones and fragrant aldehydes
  申请人：Givaudan SA

  公开号：EP1262473A1

  公开（公告）日：2002-12-04

  The present invention refers to fragrance precursors of formula I for a fragrant ketone of formula II and one or more fragrant aldehydes or ketones of formula III and IV, These fragrance precursors are useful in perfumery, especially in the fine and functional perfumery.

  本发明涉及公式I的香气前体，用于公式II的芳香酮和公式III和IV的一个或多个芳香醛或酮，这些香气前体在香水制造中特别有用，尤其是在精细和功能性香水中。
• [EN] BENZOXAZOLE AND BENZODIAZOLE UV-A SUNSCREENS<br/>[FR] ECRANS SOLAIRES A BASE DE BENZOXAZOLE ET DE BENZODIAZOLE
  申请人：DSM IP ASSETS BV

  公开号：WO2004000256A1

  公开（公告）日：2003-12-31

  The present invention relates to 1,3- benzoxazole or benzodiazole UV-A sunscreens and to compositions, in particular topical compositions, containing the above UV-A sunscreens.

  本发明涉及1,3-苯并噁唑或苯并二唑紫外线A防晒剂，以及含有上述紫外线A防晒剂的组合物，特别是含有上述紫外线A防晒剂的局部组合物。
• A Dual Palladium and Copper Hydride Catalyzed Approach for Alkyl-Aryl Cross-Coupling of Aryl Halides and Olefins
  作者：Stig D. Friis、Michael T. Pirnot、Lauren N. Dupuis、Stephen L. Buchwald

  DOI：10.1002/anie.201703400

  日期：2017.6.12

  We report an efficient means of sp2–sp3 cross coupling for a variety of terminal monosubstituted olefins with aryl electrophiles using Pd and CuH catalysis. In addition to its applicability to a range of aryl bromide substrates, this process was also suitable for electron‐deficient aryl chlorides, furnishing higher yields than the corresponding aryl bromides in these cases. The optimized protocol does

  我们报道了一种使用 Pd 和 CuH 催化的多种末端单取代烯烃与芳基亲电子试剂进行 sp 2 –sp 3交叉偶联的有效方法。除了适用于一系列芳基溴底物外，该方法还适用于缺电子芳基氯，在这些情况下比相应的芳基溴提供更高的产率。优化的方案不需要使用手套箱，并采用空气稳定的铜和钯配合物作为预催化剂。 10 mmol 规模的反应进一步凸显了该方案的实用性。采用类似的方案，还检查了一系列环烯烃。环戊烯在这些条件下被证明可以进行有效的偶联。最后，氘标记研究表明，在这种 sp 2 -sp 3交叉耦合中不会发生氘扰乱，这意味着 β-氢化物消除并不是该转化中的重要过程。
• [EN] IONIC UV-A SUNSCREENS AND COMPOSITIONS CONTAINING THEM<br/>[FR] ECRANS SOLAIRES IONIQUES ANTI-UVA ET COMPOSITIONS CONTENANT CEUX-CI
  申请人：DSM IP ASSETS BV

  公开号：WO2005080341A1

  公开（公告）日：2005-09-01

  The present invention relates to novel 1,4-dihydropyridine derivatives, to novel cosmetic or dermatological sunscreen compositions containing these derivatives and the use of these derivatives for photoprotecting human skin and/or hair against UV radiation, in particular solar radiation.

  本发明涉及新型1,4-二氢吡啶衍生物，涉及含有这些衍生物的新型化妆品或皮肤保养防晒配方，以及利用这些衍生物对人类皮肤和/或头发进行光保护，特别是对抗紫外辐射，尤其是太阳辐射。
• Ferroelectric liquid crystal polymer
  申请人：Idemitsu Kosan Co., Ltd.

  公开号：US04913839A1

  公开（公告）日：1990-04-03

  A ferroelectric liquid crystal polymer comprising the recurring units represented by the following general formula: ##STR1## in which k is an integer of from 1 to 30, R.sub.1 is ##STR2## R.sub.2 is --COOR.sub.3, --OCOR.sub.3, --OR.sub.3, or --R.sub.3, in which R.sub.3 is ##STR3## R.sub.4 is --CH.sub.3 or Cl, m is 0 or an integar of from 1 to 10, n is 0 or an integar of from 1 to 10, providing that n is not 0, when R.sub.4 is --CH.sub.3. The ferroelectric liquid crystal polymer of the present invention not only exhibits a ferroelectricity even at temperatures in the vicinity of a room temperature, but also has so fast response speed to the external factors as to be able to display motion pictures, and may be advantageously used as display elements for large size screens and a curved screens.

  本发明涉及一种铁电液晶聚合物，其由以下一般式所表示的重复单元组成：##STR1## 其中k为1到30的整数，R.sub.1为##STR2## R.sub.2为--COOR.sub.3，--OCOR.sub.3，--OR.sub.3或--R.sub.3，其中R.sub.3为##STR3## R.sub.4为--CH.sub.3或Cl，m为0或1到10的整数，n为0或1到10的整数，但当R.sub.4为--CH.sub.3时，n不为0。本发明的铁电液晶聚合物不仅在接近室温的温度下表现出铁电性，而且对外部因素的响应速度非常快，可以显示动态图像，并且可以优势地用作大尺寸屏幕和曲面屏幕的显示元件。

表征谱图