methyl 2-ethyl-3-phenylpropionate | 76352-71-1

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: methyl 2-ethyl-3-phenylpropionate
• 英文别名: methyl 3-phenyl-2-ethylpropionate；methyl 2-benzylbutylate；Methyl 2-phenylmethylbutyrate；2-Benzyl-buttersaeure-methylester；methyl 2-benzylbutanoate
• CAS: 76352-71-1
• 化学式: C₁₂H₁₆O₂
• mdl: MFCD22987347
• 分子量: 192.258
• InChiKey: HMZORGBBZUEAFG-UHFFFAOYSA-N

物化性质

• 沸点：
  258.5±9.0 °C(Predicted)
• 密度：
  1.000±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 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

反应信息

• 作为反应物：
  描述：

  methyl 2-ethyl-3-phenylpropionate 在 六甲基磷酰三胺 、 sodium tetrahydroborate 、 cobalt(II) chloride 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 54.75h， 生成 3-ethyl-3-benzylpyrrolidin-2-one
  参考文献：
  名称：

  3,3-Dialkyl- and 3-Alkyl-3-Benzyl-Substituted 2-Pyrrolidinones:  A New Class of Anticonvulsant Agents

  摘要：

  A series of 3,3-dialkyl- and 3-alkyl-3-benzyl-substituted 2-pyrrolidinones (lactams) have been prepared and evaluated for their anticonvulsant activities. In the pentylenetetrazole mouse seizure model, 3,3-diethyl lactam 7c and 3-benzyl-3-ethyl lactam 7j are the most effective anticonvulsants (ED(50) = 46 and 42 mg/kg, respectively) and have protective index (PI = TD50/ED(50)) values of 5.65 and 3.00, respectively. These protective index values compare favorably to those of the clinically used antiepileptic drugs ethosuximide (ED(50) = 161 mg/kg), phenobarbital (ED(50) = 22 mg/kg), and valproic acid (ED(50) = 133 mg/kg), which have PI values of 2.35, 4.00, and 2.12, respectively. The benzyl compounds [3-substituents are Bn, H (7h); Bn, Me (7i); and Bn, Et (7j)] are also very effective anticonvulsants against seizures induced by maximal electroshock (ED(50) = 41, 55, and 74 mg/kg, respectively) and have PI values of 3.51, 3.04, and 1.70, respectively. The corresponding PI values for phenobarbital and valproic acid are 1.37 and 5.18, respectively. As a class of anticonvulsants, the 3,3-disubstituted 2-pyrrolidinones have a broad spectrum of action and may be useful for the treatment of human epilepsies.

  DOI：

  10.1021/jm9600196
• 作为产物：
  描述：

  ethyl 3-phenylpropenoic acid 在 platinum(IV) oxide 氢气 作用下， 以 乙醇 为溶剂， 生成 methyl 2-ethyl-3-phenylpropionate
  参考文献：
  名称：

  1248.在烯烃体系中添加苄基

  摘要：

  DOI：

  10.1039/jr9650006730

文献信息

• [EN] ODORANT SECONDARY ALCOHOLS AND THEIR COMPOSITIONS<br/>[FR] ALCOOLS SECONDAIRES ODORANTS ET LEURS COMPOSITIONS
  申请人：S H KELKAR & COMPANY LTD

  公开号：WO2019228903A1

  公开（公告）日：2019-12-05

  The present invention relates to new classes of odorous alcohols (odorants) derived from 2,3- dimethylbutene which are useful as fragrance or flavor materials in particular in providing natural piney olfactory notes with a complex profile to perfume, aroma or deodorizing/masking compositions.

  本发明涉及从2,3-二甲基丁烯衍生的新类气味醇（香料），其可用作香水、香精或除臭/遮蔽组合物中的香味或风味材料，特别是提供具有复杂轮廓的天然松木气味。
• FRAGRANCE COMPOSITIONS COMPRISING IONIC LIQUIDS
  申请人：The Procter & Gamble Company

  公开号：US20160115424A1

  公开（公告）日：2016-04-28

  The present invention relates to a fragrance composition comprising ionic liquids for enhanced evaporation of the perfume raw materials. The invention also relates to methods of use of the fragrance compositions for perfuming suitable substrates, particularly skin and hair.

  本发明涉及一种包括离子液体的香精组合物，用于增强香料原料的蒸发。该发明还涉及使用这种香精组合物来为合适的基底，特别是皮肤和头发，进行香水处理的方法。
• [EN] COMPOSITIONS COMPRISING ODORANTS<br/>[FR] COMPOSITIONS COMPRENANT UNE MATIÈRE ODORISANTE
  申请人：S H KELKAR AND COMPANY LTD

  公开号：WO2019030122A1

  公开（公告）日：2019-02-14

  The present invention relates to odorous 2- and/or 3-substituted 3-(allyloxy)propenes which are useful as fragrance or flavor ingredients in particular in providing green, fruity, pear and/or waxy olfactory notes. The present invention also relates to novel perfume, aroma or deodorizing/masking compositions comprising said odorants.

  本发明涉及具有芳香性的2-和/或3-取代的3-(丙烯氧基)丙烯，其在提供绿色、果香、梨和/或蜡质气味音符方面特别有用。本发明还涉及包含所述气味物质的新型香水、香气或除臭/掩盖组合物。
• [EN] ODORANTS AND COMPOSITIONS COMPRISING ODORANTS<br/>[FR] ODORISANTS ET COMPOSITIONS COMPRENANT DES ODORISANTS
  申请人：S H KELKAR AND COMPANY LTD

  公开号：WO2021209944A1

  公开（公告）日：2021-10-21

  The present invention relates to new classes of odorous 3-(2- methylenealkoxy)alkanenitrile derivatives of formula (I) which are useful as fragrance or flavor materials in particular in providing dry, woody, dusty, earthy, and/or patchouli notes together with optional coriander, aldehydic, citrus, mandarin, pear, cinnamon, and/ or petal floral-like notes to perfume, aroma or deodorizing/masking compositions.

  本发明涉及一种新的类别的具有公式(I)的气味性3-(2-亚甲基烯氧基)烷腈衍生物，其可用作香料或风味材料，特别是在提供干燥、木质、灰尘、泥土和/或广藿香音符以及可选的香菜、醛类、柑橘、柑橘、梨、肉桂和/或花瓣般的花香音符给香水、香氛或除臭/掩蔽组合物方面。
• [EN] ARYL BETA DIKETONES AND THEIR USE A ODORANTS<br/>[FR] BÊTA-DICÉTONES D'ARYLE ET LEUR UTILISATION COMME MATIÈRES ODORANTES
  申请人：GIVAUDAN SA

  公开号：WO2017186846A1

  公开（公告）日：2017-11-02

  The present invention refers to aryl beta diketones of the formula (I) wherein Y, R1, R2 and R3 have the same meaning as given in the description. The invention further refers to fragrance compositions and fragranced articles comprising them.

  本发明涉及式(I)中的芳基β-二酮，其中Y、R1、R2和R3的含义与描述中给出的相同。本发明还涉及包含这些化合物的香精组合物和香精制品。