4-异丙基肉硅酸 | 3368-21-6

• 物质功能分类: 香精与香料 - 合成香料 - 芳香肉桂酸、酯及衍生物
• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 肉桂酸及其衍生物
• 中文名称: 4-异丙基肉硅酸
• 中文别名: 4-异丙基肉桂酸
• 英文名称: 4-isopropylcinnamic acid
• 英文别名: p-Isopropyl-zimtsaeure；3-(4-isopropylphenyl)acrylic acid；3-(4-Propan-2-ylphenyl)prop-2-enoic acid
• CAS: 3368-21-6
• 化学式: C₁₂H₁₄O₂
• mdl: MFCD00016544
• 分子量: 190.242
• InChiKey: SJDOOXOUSJDYFE-UHFFFAOYSA-N

物化性质

• 熔点：
  157-159°C
• 沸点：
  317℃
• 密度：
  1.086
• 闪点：
  222℃
• 溶解度：
  可溶于氯仿（少许）、甲醇（少许）
• 稳定性/保质期：
  在常温常压下，该物质保持稳定。

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 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
• 安全说明：
  S26,S36
• 危险类别码：
  R36/37/38
• 海关编码：
  2916399090
• WGK Germany：
  3
• 危险性防范说明：
  P264,P270,P301+P312,P330,P501
• 危险性描述：
  H302
• 储存条件：
  常温、避光、通风干燥处，密封保存。

SDS

Name:	4-Isopropylcinnamic acid 98% Material Safety Data Sheet
Synonym:
CAS:	3368-21-6

Section 1 - Chemical Product MSDS Name:4-Isopropylcinnamic acid 98% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
3368-21-6	4-Isopropylcinnamic acid	98%	222-138-2

Hazard Symbols: XI
Risk Phrases: 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 3368-21-6: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Crystalline powder
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 157 - 161 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: Insoluble.
Specific Gravity/Density:
Molecular Formula: C12H14O2
Molecular Weight: 190.24

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 3368-21-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Isopropylcinnamic acid - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 3368-21-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 3368-21-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 3368-21-6 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4-异丙基肉硅酸 在 氯化亚砜 、 N,N-二甲基甲酰胺 作用下， 以 二氯甲烷 为溶剂， 反应 3.0h， 生成 4-isopropylcinnamoyl chloride
  参考文献：
  名称：

  光诱导脱氨基 [3 + 2] 环化反应实现 γ-内酰胺的高度非对映选择性合成

  摘要：

  描述了用于合成官能化 γ-内酰胺的N-氨基吡啶鎓盐与烯烃的光引发脱氨基 [3 + 2] 环化反应。这种转变显示出良好的官能团耐受性以及出色的非对映选择性。初步研究表明，所采用的N-氨基吡啶鎓盐通过光诱导单电子转移 (SET) 过程通过 N-N 键断裂产生关键的酰胺基自由基中间体。酰胺基自由基物质将添加到烯烃的双键上，然后进行自由基介导的环化过程，以提供所需的 γ-内酰胺。

  DOI：

  10.1021/acs.orglett.2c01565
• 作为产物：
  描述：

  3-羟基-3-(4-异丙基-苯基)-丙酸 在 硫酸 作用下， 生成 4-异丙基肉硅酸
  参考文献：
  名称：

  Bronstein, Zhurnal Russkago Fiziko-Khimicheskago Obshchestva, 1907, vol. 39, p. 584

  摘要：

  DOI：

文献信息

• Fused azabicyclic compounds that inhibit vanilloid receptor subtype 1 (VR1) receptor
  申请人：——

  公开号：US20040157849A1

  公开（公告）日：2004-08-12

  Compounds of formula (I) 1 are novel VR1 antagonists that are useful in treating pain, inflammatory thermal hyperalgesia, urinary incontinence and bladder overactivity.

  式（I）的化合物是新颖的VR1拮抗剂，可用于治疗疼痛、炎症性热性过敏、尿失禁和膀胱过度活动。
• Oxindole synthesis by palladium-catalysed aromatic C–H alkenylation
  作者：Satoshi Ueda、Takahiro Okada、Hideko Nagasawa

  DOI：10.1039/b926560k

  日期：——

  A strategy involving palladium-catalysed aromatic C-H functionalisation/intramolecular alkenylation provides a convenient and direct synthesis of 3-alkylideneoxindoles. In the presence of 5 mol% of PdCl(2)MeCN(2) and AgOCOCF(3), a wide variety of N-cinnamoylanilines gave 3-alkylideneoxindoles in moderate to good yield.

  涉及钯催化的芳族CH官能化/分子内烯基化的策略提供了3-亚烷基亚氧吲哚的方便和直接的合成。在5 mol％的PdCl（2）MeCN（2）和AgOCOCF（3）的存在下，各种各样的N-肉桂酰基苯胺以中等至良好的收率得到3-亚烷基亚甲基吲哚。
• 一种肉桂酸及其衍生物脱羧上氟的方法
  申请人：中南大学

  公开号：CN105646119B

  公开（公告）日：2018-03-13

  本发明公开了一种肉桂酸及其衍生物脱羧上氟的方法，该方法是将肉桂酸或肉桂酸衍生物与1‑氯甲基‑4‑氟‑1,4‑二氮杂双环[2.2.2]辛烷二(四氟硼酸)盐及碱性化合物一锅反应，得到肉桂酸或肉桂酸衍生物的氟化产物(主要为顺式结构产物)；该方法填补了现有技术中在SP2杂化碳原子所连羧酸脱羧上氟方法的技术空白，且操作简单、流程短、产物收率高，满足工业生产要求。
• [EN] RODENTICIDAL NORBORMIDE ANALOGUES<br/>[FR] ANALOGUES DE NORBORMIDE RODENTICIDE
  申请人：LANDCARE RES NEW ZEALAND LTD

  公开号：WO2013133726A1

  公开（公告）日：2013-09-12

  The present invention relates to norbormide analogues having rodenticidal activity; rodenticidal compositions comprising the analogues; uses of the analogues as rodenticides; uses of the analogues in the manufacture of rodenticidal compositions; and methods for controlling rodents using the compositions.

  本发明涉及具有杀鼠活性的诺波酰胺类似物；包括这些类似物的杀鼠组合物；将这些类似物用作杀鼠剂的用途；将这些类似物用于制造杀鼠组合物的用途；以及使用这些组合物控制啮齿动物的方法。
• [EN] PHENYL SUBSTITUTED PIPERIDINE COMPOUNDS FOR USE AS PPAR ACTIVATORS<br/>[FR] COMPOSES DE PIPERIDINE PHENYLE A SUBSTITUTION PHENYLE S'UTILISANT COMME ACTIVATEURS DE PPAR
  申请人：PFIZER PROD INC

  公开号：WO2004048334A1

  公开（公告）日：2004-06-10

  PPAR alpha activators, pharmaceutical compositions containing such compounds and the use of such compounds to elevate certain plasma lipid levels, including high density lipoprotein-cholesterol and to lower certain other plasma lipid levels, such as LDL-cholesterol and triglycerides and accordingly to treat diseases which are exacerbated by low levels of HDL cholesterol and/or high levels of LDL-cholesterol and triglycerides, such as atherosclerosis and cardiovascular diseases, in mammals, including humans.

  PPARα激动剂，含有这类化合物的药物组合物以及利用这类化合物提高特定血浆脂质水平，包括高密度脂蛋白胆固醇，并降低其他特定血浆脂质水平，如低密度脂蛋白胆固醇和甘油三酯，并据此治疗由高密度脂蛋白胆固醇水平低和/或低密度脂蛋白胆固醇和甘油三酯水平高加重的疾病，如动脉粥样硬化和心血管疾病，在哺乳动物，包括人类中的应用。