4-(3-甲基丁氧基)-苯甲醛 | 18986-09-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 4-(3-甲基丁氧基)-苯甲醛
• 英文名称: 4-(3-methylbutoxy)benzaldehyde
• 英文别名: 4-(isopentyloxy)benzaldehyde；4-isopentyloxy-benzaldehyde；4-Isopentyloxy-benzaldehyd；p-(3-methylbutoxy)benzaldehyde；p-iso-Pentoxy-benzaldehyd；p-iso-Pentoxybenzaldehyd
• CAS: 18986-09-9
• 化学式: C₁₂H₁₆O₂
• mdl: MFCD02254125
• 分子量: 192.258
• InChiKey: WWBHAIFPHGGVCW-UHFFFAOYSA-N

物化性质

• 沸点：
  136-137 °C(Press: 5 Torr)
• 密度：
  1.003±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  14
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.416
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2912499000

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-(3-Methyl-butoxy)-benzaldehyde
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 4-(3-Methyl-butoxy)-benzaldehyde
CAS number: 18986-09-9

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
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.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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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.
Store in closed vessels.
Storage:

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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
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C12H16O2
Molecular weight: 192.3

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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：

  4-(3-甲基丁氧基)-苯甲醛 在 氯化亚砜 、 镍 作用下， 生成 diethyl-(4-isopentyloxy-benzyl)-amine
  参考文献：
  名称：

  US2783277

  摘要：

  公开号：
• 作为产物：
  描述：

  isopentyl phenyl ether 在 盐酸 、 聚合甲醛 、 苯 作用下， 生成 4-(3-甲基丁氧基)-苯甲醛
  参考文献：
  名称：

  Profft; Drux, Journal fur praktische Chemie (Leipzig 1954), 1956, vol. <4> 3, p. 274,275

  摘要：

  DOI：

文献信息

• Saturated heterocyclic carboxamide derivatives
  申请人：Yamanouchi Pharmaceutical Co., Ltd.

  公开号：US04987132A1

  公开（公告）日：1991-01-22

  A saturated heterocyclic carboxamide derivative of the following general formula (I) and salts thereof which have platelet activating factor (PAF) antagonizing activity. ##STR1##

  以下是通用公式（I）的饱和杂环羧酰胺衍生物及其盐，具有血小板活化因子（PAF）拮抗活性。
• Novel 2-(substituted benzyl)quinuclidines inhibit human α7 and α4β2 nicotinic receptors by different mechanisms
  作者：Hugo R. Arias、Jhon J. López、Dominik Feuerbach、Angélica Fierro、Marcelo O. Ortells、Edwin G. Pérez

  DOI：10.1016/j.biocel.2013.08.003

  日期：2013.11

  indicate that the methiodides present the highest affinities for the hα7 nAChR agonist sites, while the same compounds bind preferably to the hα4β2 nAChR ion channel domain. These results indicate that the methiodides are competitive antagonists of the hα7 nAChR but noncompetitive antagonists of the hα4β2 subtype. Docking and molecular dynamics simulations showed that the methiodide derivative 8d binds

  这项工作提出了一系列新型的2-苄基奎宁环衍生物的设计和合成，这些衍生物包括12个甲硫氨酸盐和11个盐酸盐，以及它们在人（h）α7和α4β2烟碱受体（nAChRs）上的结构和药理学表征。这些化合物的拮抗力通过Ca 2+进行测试对表达hα7或hα4β2nAChR亚型的细胞进行大量检测。为了确定抑制机制，进行了另外的放射性配体结合实验。结果表明，该甲硫磷化物对hα7nAChR激动剂位点具有最高的亲和力，而相同的化合物优选与hα4β2nAChR离子通道结构域结合。这些结果表明，甲硫杀螨醇是hα7nAChR的竞争性拮抗剂，但是hα4β2亚型的非竞争性拮抗剂。对接和分子动力学模拟表明，甲硫醚衍生物8d通过在季铵化奎林宁部分与受体中的芳族盒之间形成稳定的阳离子-π相互作用而与hα7正构结合位点结合，而化合物7j和8j 通过与丝氨酸（6'位）和缬氨酸（13'位）环之间形成的腔域相互作用而阻断hα4β2AC
• Supramolecular Synthons on Surfaces: Controlling Dimensionality and Periodicity of Tetraarylporphyrin Assemblies by the Interplay of Cyano and Alkoxy Substituents
  作者：Nikolai Wintjes、Jens Hornung、Jorge Lobo‐Checa、Tobias Voigt、Tomáš Samuely、Carlo Thilgen、Meike Stöhr、François Diederich、Thomas A. Jung

  DOI：10.1002/chem.200800746

  日期：2008.6.27

  pore-to-pore distances for the three networks depend on the size and shape of the alkoxy substituents. All observed effects are explained by 1) different steric demands of the alkoxy residues, 2) apolar (mainly dispersion) interactions between the alkoxy chains, 3) polar bonding involving both cyanophenyl and alkoxyphenyl substituents, and 4) the entropy/enthalpy balance of the network formation.

  通过扫描隧道显微镜（STM）在Cu（111）基板上详细研究了三种卟啉衍生物的自组装。所有衍生物在卟啉核的对角相对的介位上具有两个4-氰基苯基取代基，但是其他两个介观烷氧基苯基取代基的性质不同。在覆盖率低于0.8单层时，两个衍生物形成分子链，并在覆盖率更高时演变为纳米孔网络。三阶导数直接自组装成纳米多孔网络，而没有显示一维相。这三个网络的孔至孔距离取决于烷氧基取代基的大小和形状。所有观察到的影响都可以通过1）烷氧基残基的不同空间要求，2）烷氧基链之间的非极性（主要是分散）相互作用来解释，
• Competitive Formation of β-Amino Acids, Propenoic, and Ylidenemalonic Acids by the Rodionov Reaction from Malonic Acid, Aldehydes, and Ammonium Acetate in Alcoholic Medium
  作者：A. V. Lebedev、A. B. Lebedeva、V. D. Sheludyakov、E. A. Kovaleva、O. L. Ustinova、I. B. Kozhevnikov

  DOI：10.1007/s11176-005-0377-9

  日期：2005.7

  The Rodionov reaction of 49 available aliphatic and aromatic aldehydes with malonic acid and ammonium acetate in alcoholic medium, resulting in formation of β-amino acids, propenoic, and ylidenemalonic acids, was studied. Certain regioselectivity regularities of the reaction were revealed. Among the variety of ketones studied, cyclohexanone is the only whose reaction yields a β-amino acid. Unusual dehydrofluorination of 6-chloro-2-fluorocinnamic acid under the Rodionov reaction was discovered.

  在醇介质中，利用49种可获得的脂肪醛和芳香醛与丙二酸和醋酸铵进行Rodionov反应，结果形成了β-氨基酸、丙烯酸和亚甲基丙二酸。研究揭示了该反应的某些区域选择性规律。在多种研究的酮中，仅有环己酮的反应产物为β-氨基酸。在Rodionov反应条件下，6-氯-2-氟肉桂酸的异常脱氟现象被发现。
• Chitosan-silica Sulfate Nano Hybrid: An Efficient Biopolymer Based-heterogeneous Nano Catalyst for Solvent-free Synthesis of 3,4-Dihydropyrimidine-2(1H)-one/thiones
  作者：Somayeh Behrouz、Masoome Nazar Abi、Mohammad Amin Piltan

  DOI：10.17344/acsi.2020.6343

  日期：——

  A green and highly efficient approach for the synthesis of 3,4-dihydropyrimidine-2(1H)-one/thione derivatives is described. In this approach, the three-component Biginelli reaction between (thio)urea, methyl acetoacetate and aldehydes under solvent-free condition in the presence of chitosan-silica sulfate nano hybrid (CSSNH) as a green and heterogeneous nano catalyst affords the corresponding products in good to excellent yields and in short reaction times. CSSNH is a cheap, eco-friendly, and non-toxic nano catalyst that could be easily prepared, handled, and reused for many reaction runs without significant loss of its activity.

  描述了一种绿色高效的方法，用于合成3,4-二氢嘧啶-2(1H)-酮/硫代嘧啶衍生物。在这种方法中，在无溶剂条件下，在壳聚糖-硅酸盐纳米杂化物(CSSNH)存在下，(硫)脲、乙酰乙酸甲酯和醛之间进行三组分Biginelli反应，产生相应的产物，收率良好至优良，并在短时间内完成反应。CSSNH是一种便宜、环保、无毒的纳米催化剂，可以轻松制备、处理和重复使用多次而不显著降低其活性。