3-(1,1-二甲基乙基)-Alpha-甲基苯丙醛 | 62518-65-4

• 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: 3-(1,1-二甲基乙基)-Alpha-甲基苯丙醛
• 中文别名: 3-(M-叔丁基苯基)-2-甲基丙醛；3-(1,1-二甲基乙基)-&alpha；-甲基苯丙醛
• 英文名称: 3-(1,1-dimethylethyl)-α-methyl-benzenepropanal
• 英文别名: 3-(3-tert-butylphenyl)-2-methylpropan-1-al；3-(3-tert-butylphenyl)-2-methylpropanal；meta-lysmeral；2-methyl-3-(3-tert-butylphenyl)propanal
• CAS: 62518-65-4
• 化学式: C₁₄H₂₀O
• 分子量: 204.312
• InChiKey: GLZRHVTZLDNUQP-UHFFFAOYSA-N

物化性质

• 沸点：
  270.2±9.0 °C(Predicted)
• 密度：
  0.930±0.06 g/cm3(Predicted)
• LogP：
  0.424 (est)

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  3-(1,1-二甲基乙基)-Alpha-甲基苯丙醛 在 sodium tetrahydroborate 作用下， 以 甲醇 为溶剂， 反应 1.17h， 以64%的产率得到3-(3-tert-butylphenyl)-2-methylpropan-1-ol
  参考文献：
  名称：

  [EN] MALODOR COUNTERACTING COMPOSITIONS
  [FR] COMPOSÉS ORGANIQUES

  摘要：

  公开号：

  WO2014064101A3
• 作为产物：
  描述：

  2-甲基丙烯醛 、 叔丁基苯 在 palladium diacetate 、 palladium on activated charcoal 氧气 、 sodium acetate 、 乙酰丙酮 、 氢气 作用下， 以 丙酸 为溶剂， 90.0 ℃ 、101.33 kPa 条件下， 反应 1.5h， 生成 3-(1,1-二甲基乙基)-Alpha-甲基苯丙醛 、 铃兰醛
  参考文献：
  名称：

  Oxidative Coupling of Benzenes with α,β-Unsaturated Aldehydes by the Pd(OAc)₂/Molybdovanadophosphoric Acid/O₂ System

  摘要：

  The oxidative coupling reaction of benzene with an (x,P-unsaturated aldehyde was examined by the combined catalytic system of Pd(OAc)(2) with molybdovanadophosphoric acid (HPMoV) under atmospheric dioxygen. Thus, the reaction of benzene with acrolein under dioxygen (1 atm) by the use of catalytic amounts of Pd(OAc)(2) and H4PMo11VO40 (.) 26H(2)O in the presence of dibenzoylmethane as, a ligand in propionic acid at 90 degrees C for 1.5 h afforded cinnamaldehyde in 59% yield and beta-phenyleinnamaldehyde in 5% yield. This catalytic system was extended to the direct oxidative coupling through the C-H bond activation of various arenes with acrolein and methacrolein.

  DOI：

  10.1021/jo050534o

文献信息

• Design, Synthesis, and Biological Evaluation of C-2 Substituted 3Hthieno[ 2,3-d]pyrimidin-4-one Derivatives as Novel FGFR1 Inhibitors
  作者：Ping Guo、Zixin Xie、Huan Zhang、Zaikui Zhang、Chao Han、Donghua Cheng、Dan Lin、Yuan Zhang、Xuebao Wang、Xin Guo、Faqing Ye

  DOI：10.2174/1573406413666170623084525

  日期：2017.11.8

  compound thienopyrimidinone. Methods: In the present study, a series of C-2 substituted derivatives of thienopyrimidinone, namely L1–L16, were synthesized, and their inhibitory effects on FGFR1 were evaluated. The anti-proliferative activities of these compounds were assessed by MTT assay. Results: Among the novel derivatives, L11 was found to exert remarkable FGFR1 inhibitory activity (79.93% at 10 µM) and

  背景：噻吩并嘧啶酮是一种新设计的选择性成纤维细胞生长因子受体1（FGFR1）抑制剂，具有出色的抗癌作用。 目的：本研究的目的是通过修饰先导化合物噻吩并嘧啶酮来设计和合成更好的FGFR1抑制剂。 方法：本研究合成了一系列噻吩并嘧啶酮的C-2取代衍生物，即L1-L16，并评价了它们对FGFR1的抑制作用。这些化合物的抗增殖活性通过MTT分析评估。 结果：在新的衍生物中，发现L11具有显着的FGFR1抑制活性（在10 µM时为79.93％）和抗增殖活性，在过表达FGFR1的细胞系H460中IC50值为2.1、2.5和3.5 µM ，HT-1197和B16F10。 结论：我们新合成的噻吩并嘧啶酮衍生物可能是潜在的FGFR1抑制剂，有望作为新型抗癌药开发。
• METHOD FOR PRODUCING M-SUBSTITUTED PHENYLALKANOLS BY MEANS OF ISOMERIZATION
  申请人：Lanver Andreas

  公开号：US20120209031A1

  公开（公告）日：2012-08-16

  The invention relates to a process for the preparation of m-substituted phenylalkanols of the formula (I) in which R 1 is C 1 -C 5 -alkyl and R 2 , R 3 , R 4 and R 5 , independently of one another, are hydrogen or methyl, wherein a p-substituted phenylalkanol of the formula (II) in which R 1 , R 2 , R 3 , R 4 and R 5 having the meanings given under formula (I), is isomerized in the presence of a Friedel-Crafts catalyst to give an m-substituted phenylalkanol of the formula (I). From the m-substituted phenylalkanols of the formula (I) it is possible to form, by oxidation or dehydrogenation, as products of value, the corresponding aldehydes, which are known as fragrances and aroma chemicals.

  该发明涉及一种制备式(I)的m-取代苯基烷醇的方法，其中R1为C1-C5-烷基，R2、R3、R4和R5分别独立地为氢或甲基，其中在Friedel-Crafts催化剂存在下，式(I)给定的R1、R2、R3、R4和R5的含义的p-取代苯基烷醇(II)异构化为m-取代苯基烷醇(I)。通过氧化或脱氢，可以从式(I)的m-取代苯基烷醇中形成具有价值的产品，即对应的醛，这些醛被称为香料和香精化学品。
• PROCESS FOR PREPARING 2-METHYL-3-(4-TERT-BUTYLPHENYL)PROPANAL WITH HIGH PARA-ISOMER PURITY
  申请人：Griesbach Urlich

  公开号：US20120071696A1

  公开（公告）日：2012-03-22

  The present invention relates to a process for preparing 2-methyl-3-(4-tert-butyl-phenyl)propanal with high para-isomer purity, and also to a process for preparing 4-tert-butylbenzaldehyde with high para-isomer purity.

  本发明涉及一种制备高对位异构体纯度的2-甲基-3-(4-叔丁基苯基)丙醛的方法，以及一种制备高对位异构体纯度的4-叔丁基苯甲醛的方法。
• PROCESS FOR PREPARING M- OR P-SUBSTITUTED PHENYLALKANOLS BY ALKYLATION
  申请人：Lanver Andreas

  公开号：US20120209030A1

  公开（公告）日：2012-08-16

  The invention relates to a process for the preparation of m- or p-substituted phenylalkanols of the formula (I) in which R 1 is bonded to the phenyl ring in the m- or p-position and is C 1 -C 5 -alkyl, and R 2 , R 3 , R 4 and R 5 , independently of one another, are hydrogen or methyl, wherein an unsubstituted phenylalkanol of the formula (II) in which R 2 , R 3 , R 4 and R 5 have the meanings given under formula (I) is alkylated together with a C 1 -C 5 -alkyl halide of the formula (III) R 1 -Hal  (III), in which R 1 has the meaning given under formula (I) and Hal is halogen, in the presence of a Friedel-Crafts catalyst to give an m- or p-alkyl-substituted phenylalkanol of the formula (I), then the reaction mixture is worked-up and the desired m- or p-alkyl-substituted phenylalkanol of the formula (I) is separated off, the other formed by-products are returned to the reaction mixture and these are isomerized in the presence of a Friedel-Crafts catalyst to give the desired m- or p-alkyl-substituted phenylalkanol. From the m- or p-alkyl-substituted phenylalkanols of the formula (I), it is possible to form, by oxidation or dehydrogenation, as products of value, the corresponding aldehydes, which play an interesting role as fragrances and aroma chemicals.

  本发明涉及一种制备公式（I）中m-或p-取代苯基丙醇的方法，其中R1与苯环中的m-或p-位置相结合，为C1-C5烷基，而R2、R3、R4和R5独立地为氢或甲基。在存在弗里德尔-克拉夫茨催化剂的情况下，将具有公式（II）中R2、R3、R4和R5给定含义的未取代苯基丙醇与公式（III）中的C1-C5烷基卤代物R1-Hal（III）一起烷基化，其中R1具有公式（I）中给定的含义，Hal是卤素，以得到m-或p-烷基取代苯基丙醇的公式（I）式，然后处理反应混合物并分离所需的m-或p-烷基取代苯基丙醇的公式（I）式，将其他形成的副产物返回反应混合物并在弗里德尔-克拉夫茨催化剂的存在下进行异构化，以得到所需的m-或p-烷基取代苯基丙醇。从公式（I）中的m-或p-烷基取代苯基丙醇中，可以通过氧化或脱氢形成有价值的产品，即对应的醛，这些醛在香料和香气化学品中具有有趣的作用。
• Novel Fragrance Compounds
  申请人：Fortineau Anne Dominique

  公开号：US20100069287A1

  公开（公告）日：2010-03-18

  A compound having the structure (A) where R1 is C1 to C5 alkyl, and R2 to R5 are independently selected from H and methyl, having a strong odour and for use as a perfumery ingredient, particularly in Muguet accords/fragrances, is provided.

  提供一种具有结构（A）的化合物，其中R1为C1至C5烷基，R2至R5分别独立选择H和甲基，具有强烈的气味，用作香料成分，特别是在鸢尾花香调/香水中。