3-Methyl-2-phenylbutansaeure-ethylester | 63370-00-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-Methyl-2-phenylbutansaeure-ethylester
• 英文别名: ethyl 3-methyl-2-phenylbutanoate；2-Isopropyl-phenylessigsaeure-ethylester；Phenyl ethyl 3-methyl butanoate
• CAS: 63370-00-3
• 化学式: C₁₃H₁₈O₂
• 分子量: 206.285
• InChiKey: BQNDZTHGVMCJFR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  15
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3-Methyl-2-phenylbutansaeure-ethylester 、 1,3-二溴丙烷 在 lithium diisopropyl amide 作用下， 以 四氢呋喃 为溶剂， 生成 ethyl 5-bromo-2-isopropyl-2-phenylpentanoate
  参考文献：
  名称：

  Synthesis and evaluation of α,α′-disubstituted phenylacetate derivatives for T-type calcium channel blockers

  摘要：

  We have synthesized and evaluated alpha,alpha'-disubstituted phenylacetate derivatives that were designed as T-type calcium channel blockers. Among them, compound 10e (IC50 = 8.17 +/- 0.48 nM) showed the most potent T-type calcium current blocking activity and higher potency than Mibefradil (IC50 = 1.34 +/- 0.49 mu M). The PK profile and subtype selectivity over L-type calcium channel were satisfied for further animal assay using disease model. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.06.037
• 作为产物：
  描述：

  2-甲基-1-苯基丙烯 在 氢氧化钾 、 溴 、 lithium 作用下， 以 四氢呋喃 为溶剂， 反应 2.0h， 生成 3-Methyl-2-phenylbutansaeure-ethylester
  参考文献：
  名称：

  Knorr, Rudolf; Lattke, Ernst, Chemische Berichte, 1981, vol. 114, # 6, p. 2116 - 2131

  摘要：

  DOI：

文献信息

• Stereoselective Ketone Rearrangements with Hypervalent Iodine Reagents
  作者：Florence Malmedy、Thomas Wirth

  DOI：10.1002/chem.201603022

  日期：2016.11.2

  The first stereoselective version of an iodine(III)‐mediated rearrangement of arylketones in the presence of orthoesters is described. The reaction products, α‐arylated esters, are very useful intermediates in the synthesis of bioactive compounds such as ibuprofen. With chiral lactic acid‐based iodine(III) reagents product selectivities of up to 73 % ee have been achieved.

  描述了在原酸酯存在下碘（III）介导的芳基酮重排的第一个立体选择性形式。反应产物α-芳基化酯是生物活性化合物（如布洛芬）合成中非常有用的中间体。使用基于手性乳酸的碘（III）试剂，产品选择性高达73％  ee。
• TEETH CLEANING COMPOUND CONTAINING MENTHOL WITH REDUCED BITTER SENSATION
  申请人：Oertling Heiko

  公开号：US20110081303A1

  公开（公告）日：2011-04-07

  The present invention primarily concerns teeth cleaning compounds containing menthol for use with a toothbrush, preferably tooth pastes, tooth crèmes, tooth cleaning gels or tooth powders. Such a tooth cleaning compound according to the invention contains menthol and a quantity, for masking the bitterness of the menthol, of menthane carboxylic acid-N-(4-methoxyphenyl)-amide (WS-12) of the following formula (Ia), in particular of the following formula (Ib), i.e. L-menthane carboxylic acid-N-(4-methoxyphenyl)-amide. The present invention also concerns the use of menthane carboxylic acid-N-(4-methoxyphenyl)-amide (WS-12) of the formulas (Ia) or (preferably) (Ib) to mask the bitter taste of menthol in a teeth cleaning compound. The present invention also concerns a method for dissolving menthane carboxylic acid-N-(4-methoxyphenyl)-amide (WS-12) in a teeth cleaning compound and a method for masking the bitterness of menthol in a teeth cleaning compound.

  本发明主要涉及含有薄荷脑的牙齿清洁化合物，用于配合牙刷使用，最好是牙膏、牙膏、牙齿清洁凝胶或牙粉。根据本发明的这种牙齿清洁化合物含有薄荷脑和一定量的用于掩盖薄荷脑苦味的薄荷酸-N-(4-甲氧基苯基)-酰胺（WS-12），其化学式为(Ia)，特别是以下化学式(Ib)，即L-薄荷酸-N-(4-甲氧基苯基)-酰胺。本发明还涉及使用化学式(Ia)或(更好地) (Ib)的薄荷酸-N-(4-甲氧基苯基)-酰胺（WS-12）来掩盖牙齿清洁化合物中薄荷脑的苦味。本发明还涉及一种溶解薄荷酸-N-(4-甲氧基苯基)-酰胺（WS-12）在牙齿清洁化合物中的方法，以及一种掩盖牙齿清洁化合物中薄荷脑苦味的方法。
• COMPOSITIONS AND METHODS FOR STABILIZING INGREDIENTS USING 2,4-PENTANEDIONE COMPOUNDS
  申请人：Chaudhuri Ratan K.

  公开号：US20120141395A1

  公开（公告）日：2012-06-07

  Benzylidene substituted 2,4-pentanedione compounds without having phenolic hydroxyl group(s) are found to provide photostability to otherwise photosensitive compounds and compositions.

  若2,4-戊二酮化合物中没有酚羟基，则若加入苯甲醛取代，可提高原本易受光敏化合物及其混合物的光稳定性。
• 2-(5-ISOPROPYL-2-METHYL-CYCLOHEX-2-EN- 1-YL-)ACETALDEHYDE AND 2-(6-ISOPROPYL- 3-METHYL-CYCLOHEX-2-EN-1-YL-) ACETALDEHYDE AS NEW ODORANTS
  申请人：SYMRISE AG

  公开号：US20220033338A1

  公开（公告）日：2022-02-03

  The present invention relates to novel compounds of formula (I) as well as mixtures comprising or consisting of compounds of formula (I). Furthermore, the present invention relates to a process for the preparation of the compounds of formula (I) and to the use of the compounds of formula (I) as a perfuming ingredient, in particular as a lily of the valley perfuming ingredient. Ultimately, the present invention relates to perfume preparations and perfumed products or consumer goods comprising at least one of the compounds of formula (I).

  本发明涉及公式（I）的新化合物，以及包含或由公式（I）化合物组成的混合物。此外，本发明还涉及制备公式（I）化合物的方法，以及将公式（I）化合物用作香料成分，特别是用作铃兰香料成分的用途。最终，本发明涉及香水配制品和含有公式（I）化合物之一的香水产品或消费品。
• [EN] SECO-AMBRAKETALS<br/>[FR] SECO-AMBRACÉTALS
  申请人：SYMRISE AG

  公开号：WO2022058021A1

  公开（公告）日：2022-03-24

  The present invention primarily relates to compounds of formula (I) and compositions comprising one, two, three or more compound(s) of formula (I) or consisting of two, three or more compound(s) of formula (I). The invention further relates to methods for producing a compound of formula (I) or a composition as defined herein, the use of a compound of formula (I) as defined herein as a fragrance substance, the use of a composition as defined herein as a fragrance substance mixture and the use of a compound of formula (I) or a composition as defined herein for imparting, modifying and/or enhancing one or more olfactory notes selected from the group consisting of the notes ambergris, woody and animalic. Moreover, the present invention relates to fragrance substance compositions and perfumed products as defined herein, methods for producing a perfumed product, methods for perfuming a product and methods for perfuming hair, skin, textile fibres, surfaces and/or ambient air.

  本发明主要涉及式（I）的化合物和包含一个、两个、三个或更多式（I）的化合物或由两个、三个或更多式（I）的化合物组成的组合物。本发明还涉及制备式（I）的化合物或本文所定义的组合物的方法，将本文所定义的式（I）的化合物用作香料物质，将本文所定义的组合物用作香料物质混合物，以及将本文所定义的式（I）的化合物或组合物用于赋予、修改和/或增强选自琥珀香、木质香和动物香等气味音符中的一个或多个气味音符。此外，本发明还涉及香料物质组合物和本文所定义的带香产品，制备带香产品的方法，给产品加香的方法以及给头发、皮肤、纺织纤维、表面和/或环境空气加香的方法。