3-(4-叔丁基苯)-丙酸 | 1208-64-6

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物
• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 苯丙酸
• 中文名称: 3-(4-叔丁基苯)-丙酸
• 中文别名: 4-叔丁基苯丙酸；3-(4-叔丁基苯基)丙酸
• 英文名称: 3-(4-tert-butylphenyl)propionic acid
• 英文别名: 3-(4-(tert-butyl)phenyl)propanoic acid；3-(4-tert-Butyl-phenyl)-propionsaeure；4-(1,1-dimethylethyl)benzenepropanoic acid；3-(4-tert-Butyl-phenyl)-propionic acid；3-(4-tert-butylphenyl)propanoic acid
• CAS: 1208-64-6
• 化学式: C₁₃H₁₈O₂
• mdl: MFCD00796482
• 分子量: 206.285
• InChiKey: BNJYANVQFVSYEK-UHFFFAOYSA-N

物化性质

• 熔点：
  95°C
• 沸点：
  318.6±11.0 °C(Predicted)
• 密度：
  1.031±0.06 g/cm3(Predicted)
• 溶解度：
  溶于氯仿、二氯甲烷

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.461
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 海关编码：
  2916399090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  存储条件：室温、干燥密封

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
3-(4-tert-Butylphenyl)propionic acid
Product Name:
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
Wear protective gloves/protective clothing/eye protection/face protection
P280:
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P304+P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing
P405: Store locked up

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Section 3. Composition/information on ingredients.
3-(4-tert-Butylphenyl)propionic acid
Ingredient name:
CAS number: 1208-64-6

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Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
Ingestion:

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Storage: Store in closed vessels.

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C13H18O2
Molecular weight: 206.3

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3-(4-叔丁基苯)-丙酸 在 硼烷四氢呋喃络合物 作用下， 以 四氢呋喃 为溶剂， 反应 1.0h， 以92%的产率得到3-(4-叔丁基苯基)-1-丙醇
  参考文献：
  名称：

  4“ -O-烷基化的α-半乳糖苷神经酰胺类似物作为iNKT细胞抗原：合成，生物学和结构研究。

  摘要：

  不变的自然杀伤性T细胞（iNKT）是T淋巴细胞的糖脂反应性亚型，在免疫系统中起关键作用。原型合成的糖脂，α-半乳糖苷神经酰胺（α-GalCer），其分子框架受一组两亲天然产物的启发，仍然是iNKT细胞研究最多的抗原。尽管如此，α-GalCer作为一种免疫刺激剂的潜力因该糖脂同时分泌Th1-和Th2-细胞因子而受到损害。这激发了药物化学的努力，以鉴定能够干扰Th1 / Th2平衡的类似物。在这项工作中，我们提出了一系列广泛的4“ -O-烷基化α-GalCer类似物的合成，并对其体内的细胞因子诱导进行了评估。我们发现4” -O-烷基化的α-GalCer类似物的合成。相对于α-GalCer，-OH基团与醚基团的结合降低了小鼠的免疫原性。然而，苄基修饰的糖脂能够产生独特的促炎免疫应答。晶体结构表明CD1d的苄基部分和α2-螺旋之间存在额外的疏水相互作用。

  DOI：

  10.1002/cmdc.201800649
• 作为产物：
  描述：

  叔丁基苯 在 盐酸 、 氢氧化钾 、 sodium 、 zinc(II) chloride 作用下， 以 乙醇 为溶剂， 反应 15.5h， 生成 3-(4-叔丁基苯)-丙酸
  参考文献：
  名称：

  Roşca, Sorin; Ungureanu, Mihaela; Stan, Raluca, Revue Roumaine de Chimie, 1996, vol. 41, # 1-2, p. 91 - 101

  摘要：

  DOI：
• 作为试剂：
  描述：

  3-[4-叔丁基苯基]-2-丙烯酸 、 乙酸乙酯 、 氢气 在 钯 3-(4-叔丁基苯)-丙酸 作用下， 以 乙醇 为溶剂， 反应 16.0h， 生成 3-(4-叔丁基苯)-丙酸
  参考文献：
  名称：

  PHENYLALKYLCARBOXYLIC ACID DELIVERY AGENTS

  摘要：

  本发明提供苯基烷基羧酸化合物及含有此类化合物的组合物，有助于传递生物活性物质。

  公开号：

  US20110046050A1

文献信息

• [EN] SPHINGOSINE KINASE INHIBITORS<br/>[FR] INHIBITEURS DE LA SPHINGOSINE KINASE
  申请人：LYNCH KEVIN

  公开号：WO2016054261A1

  公开（公告）日：2016-04-07

  Sphingosine kinases are enzymes that catalyze the biosynthesis of sphingosine-1-phosphate. The invention provides compounds that are effective for inhibition of sphingosine kinase type 1, sphingosine kinase type 2, or both. Certain compounds are selective for sphingosine kinase type 2 relative to sphingosine kinase type 1. Compounds of the invention can be used in treatment of a range of diseases wherein increasing the level of sphingosine-1-phosphate in blood is medically indicated. Diseases that can be treated by administration of an effective dose of a compound of the invention include a neoplastic disease that involves excess vascular growth; macular degeneration or diabetic retinopathy; an allergic disease such as asthma, an inflammatory disease of the eye such as uveitis, scleritis, or vitritis; an inflammatory disease of the kidney; a fibrotic disease; atherosclerosis; or pulmonary arterial hypertension. A compound of the invention can be used to improve the integrity of a vascular barrier in a disease where the vascular barrier is disrupted, such as cancer or Alzheimer's disease.

  鞘氨醇激酶是催化鞘氨醇-1-磷酸酯生物合成的酶。该发明提供了对鞘氨醇激酶1型、鞘氨醇激酶2型或两者均具有效抑制作用的化合物。某些化合物相对于鞘氨醇激酶1型具有选择性作用于鞘氨醇激酶2型。该发明的化合物可用于治疗一系列疾病，其中增加血液中鞘氨醇-1-磷酸酯水平在医学上是指示的。通过给予该发明的化合物有效剂量可以治疗的疾病包括涉及过度血管生长的肿瘤性疾病；黄斑变性或糖尿病视网膜病变；哮喘等过敏性疾病，眼部炎症性疾病如葡萄膜炎、巩膜炎或玻璃体炎；肾脏炎症性疾病；纤维化疾病；动脉粥样硬化；或肺动脉高压。该发明的化合物可用于改善血管屏障的完整性，在血管屏障受损的疾病中，如癌症或阿尔茨海默病。
• CCK analogs with appetite regulating activity
  申请人：Hoffman-La Roche Inc.

  公开号：US05128448A1

  公开（公告）日：1992-07-07

  The invention is directed to novel CCK analogs wherein Tryptophan and/or Phenylalamine are substituted with a radical which provides enhanced appetite suppressant activity to the peptide.

  这项发明涉及新型CCK类似物，其中色氨酸和/或苯丙氨酸被取代为一种基团，该基团为肽提供了增强的食欲抑制活性。
• Direct β-Selective Hydrocarboxylation of Styrenes with CO₂ Enabled by Continuous Flow Photoredox Catalysis
  作者：Hyowon Seo、Aofei Liu、Timothy F. Jamison

  DOI：10.1021/jacs.7b05942

  日期：2017.10.11

  The direct β-selective hydrocarboxylation of styrenes under atmospheric pressure of CO2 has been developed using photoredox catalysis in continuous flow. The scope of this methodology was demonstrated with a range of functionalized terminal styrenes, as well as α-substituted and β-substituted styrenes.

  已经在连续流动中使用光氧化还原催化开发了在 CO2 大气压下苯乙烯的直接 β-选择性加氢羧化反应。该方法的范围通过一系列官能化的末端苯乙烯以及 α-取代和 β-取代的苯乙烯进行了证明。
• 一种有机羧酸的制备方法
  申请人：中国科学院兰州化学物理研究所苏州研究院

  公开号：CN110294659A

  公开（公告）日：2019-10-01

  本发明揭示了一种有机羧酸的制备方法，该制备方法包括如下步骤：在反应容器中加入催化剂、烯烃、水及溶剂，通入CO并加热反应，反应完成后分离得到有机羧酸，催化剂包括过渡金属催化剂、配体以及催化助剂，所述催化助剂包括路易斯酸盐。该制备方法摒弃了现有技术中对质子酸依赖，采用路易斯酸盐作为催化助剂，从而能有效防止反应体系对于设备的腐蚀，从而降低对设备的要求；本制备方法具有优秀的底物实用性，其操作步骤简捷，反应条件温和易控，原料廉价易得，产品收率及产品纯度高，适于大规模工业化生产；可通过催化助剂来调控反应产物的正/异比，改善了传统膦配体调节反应产物正/异比的缺陷，简化了该类反应的反应进程，有利于节约成本。
• Intermolecular Radical C(sp ³ )−H Amination under Iodine Catalysis
  作者：Alexandra E. Bosnidou、Kilian Muñiz

  DOI：10.1002/anie.201901673

  日期：2019.5.27

  The direct amination of aliphatic C−H bonds has remained one of the most tantalizing transformations in organic chemistry. Herein, we report on a unique catalyst system, which enables the elusive intermolecular C(sp3)−H amination. This practical synthetic strategy provides access to aminated building blocks and fosters innovative multiple C−H amination within a new approach to aminated heterocycles

  脂肪族CH键的直接胺化仍然是有机化学中最诱人的转变之一。在本文中，我们报告了一种独特的催化剂体系，该体系可实现难以捉摸的分子间C（sp 3）-H胺化反应。这种实用的合成策略提供了进入胺化杂环的途径，并在胺化杂环的新方法中促进了多种CH胺的创新。合成的实用性通过四种相关药物的合成得到证明。