2-甲基异巴豆酸苯乙酯 | 61692-79-3

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 中文名称: 2-甲基异巴豆酸苯乙酯
• 英文名称: phenethyl angelate
• 英文别名: phenylethyl angelate；Angelinsaeure-phenylaethylester；Angelicasaeure-phenethylester；Phenethyl 2-methylisocrotonate；2-phenylethyl (Z)-2-methylbut-2-enoate
• CAS: 61692-79-3
• 化学式: C₁₃H₁₆O₂
• 分子量: 204.269
• InChiKey: KVMWYGAYARXPOL-JYOAFUTRSA-N

物化性质

• LogP：
  3.540 (est)

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  15
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2916190090

反应信息

• 作为产物：
  描述：

  3-溴-2-甲基丁-2-烯酸 在 palladium on activated charcoal 氢气 、 三乙胺 、 三氯化磷 作用下， 生成 2-甲基异巴豆酸苯乙酯
  参考文献：
  名称：

  Notes: The Synthesis of Esters of Angelic Acid

  摘要：

  DOI：

  10.1021/jo01082a602

文献信息

• New neryl esters from <i>Helichrysum italicum</i> (Roth) G. Don (Asteraceae) essential oil
  作者：Marija S. Genčić、Jelena M. Aksić、Milena Z. Živković Stošić、Miljana R. Đorđević、Marko Z. Mladenović、Niko S. Radulović

  DOI：10.1080/14786419.2020.1839462

  日期：2022.4.18

  Abstract Helichrysum italicum (immortelle) is a dwarf aromatic shrub native to the Mediterranean region. The typical subspecies (italicum) produces an essential oil rich in neryl acetate and characteristic β-diketones, italidiones, highly valued in the perfume industry. As esters are an important group of aroma-active volatiles, herein the composition of the ester fraction of this immortelle chemotype

  摘要 Helichrysum italicum (immortelle) 是一种矮小的芳香灌木，原产于地中海地区。典型亚种（意大利) 生产出一种富含乙酸橙花酯和特征性 β-二酮（意大利二酮）的精油，在香水行业备受推崇。由于酯类是一类重要的芳香活性挥发物，本文详细研究了这种蜡菊化学型精油的酯馏分的组成。科西嘉蜡菊精油的色谱分离使人们能够发现许多可能引起嗅觉兴趣的橙花醇和/或当归酸酯，而这些酯通过对未分馏油的直接 GC-MS 分析是无法检测到的。橙花醇和中链支链脂肪酸的四种酯代表了新的天然产物，而其他几种酯在植物界的出现相当有限。
• Hair Processing Agent And Method For Permanent Waving Hair
  申请人：Shibuya Akira

  公开号：US20080085251A1

  公开（公告）日：2008-04-10

  Provided are hair processing agents capable of permanent waving hair even at a neutral to weakly acidic pH range that causes less irritation to the skin, and hair processing agents in which an unpleasant odor is masked. Hair processing agents contain at least one compound represented by the formula (2). Hair processing agents contain a compound of the formula (2) and at least one compound (ii) selected from thioglycolic acid, thiolactic acid, cysteine, acetylcysteine, cysteamine, acylcysteamine, salts thereof and ester derivatives thereof. Hair processing agents contain a compound of the formula (2), a surfactant and water, and are emulsified. Hair processing agents contain a compound of the formula (2) and a specific perfume. wherein X is a structure selected from —O—, —S—, —NH— and —NR 1 —; R 1 is an alkyl group of 1 to 6 carbon atoms; Y is an oxygen atom or a sulfur atom; in the formula (1), Z is a divalent organic residue having at least one mercapto group; in the formula (2), R is a divalent organic residue optionally having a mercapto group; and R 2 is a hydrogen atom or an alkyl group of 1 to 6 carbon atoms.

  提供了能够在中性至微酸性pH范围内进行永久性卷发的头发处理剂，其对皮肤刺激较小，并且掩盖了不愉快的气味。头发处理剂包含至少一种由公式（2）表示的化合物。头发处理剂包含公式（2）的化合物和至少一种从巯基乙酸，巯基乳酸，半胱氨酸，乙酰半胱氨酸，半胱氨醇，酰基半胱氨醇，其盐和酯衍生物中选择的化合物（ii）。头发处理剂包含公式（2）的化合物，表面活性剂和水，并且是乳化的。头发处理剂包含公式（2）的化合物和特定香水。其中X是从-O-，-S-，-NH-和-NR1-选择的结构；R1是1到6个碳原子的烷基；Y是氧原子或硫原子；在公式（1）中，Z是具有至少一个巯基的二价有机残基；在公式（2）中，R是二价的有机残基，可选地具有巯基；R2是氢原子或1到6个碳原子的烷基。
• PROCESS FOR PREPARING ANGELIC ACID OR ITS ESTER
  申请人：TORAY INDUSTRIES, INC.

  公开号：EP0112394A1

  公开（公告）日：1984-07-04

  A process for preparing angelic acid or its ester useful as perfume material, which comprises isomerizing tiglic acid using an organic sulfinic acid as a catalyst, and novel angelate esters represented by formula (I), wherein R represents 3-hexenyl,3-methyl-2-butenyl, 3-methyl-3-butenyl, 3-methyl-2-pentenyl, 3-methyl-4-pentenyl, CH3(CH2) (where is an integer of 5 to 9), cyclopentyl, cyclohexyl, 2-methylpentyl, a-methylbenzyl, neryl or furfuryl.

  一种制备用作香水材料的当归酸或其酯的工艺，包括使用有机亚硫酸作为催化剂使惕各酸异构化，以及由式（I）代表的新型当归酸酯，其中 R 代表 3-己烯基、3-甲基-2-丁烯基、3-甲基-3-丁烯基、3-甲基-2-戊烯基、3-甲基-4-戊烯基、CH3(CH2)（其中为 5 至 9 的整数）、环戊基、环己基、2-甲基戊基、a-甲基苄基、橙花酰基或糠酰基。
• PERFUME COMPOSITIONS
  申请人：SHISEIDO COMPANY LIMITED

  公开号：EP1424071A1

  公开（公告）日：2004-06-02

  The present invention provides a perfume composition for mental control, the composition containing one or more components acknowledged as having a psycho-sedative effect selected from the group consisting of terpinyl butyrate, γ-nonalactone, acetyl isoeugenol, methyl anisate, terpineol, nerol, chrysanthenone, lyral, lilial, β-phenylethyl alcohol, γ-methyl ionone, Iso E Super, Z-3-hexenyl salicylate, p-methylphenylacetaldehyde, limonene, ocimene, helional, linalyl acetate, geranyl acetate, geraniol, hedione, linalool, citronellol, and γ-hexalactone and/or one or more components acknowledged as having a psycho-stimulative effect selected from the group consisting of piperitone, isoamyl angelate, phenylethyl angelate, cuminyl alcohol, menthalactone, ethyl myristate, and perilla aldehyde. The invention also provides an external composition and daily-use goods, containing the perfume composition for mental control.

  本发明提供了一种用于精神控制的香水组合物，该组合物含有一种或多种公认具有精神镇静作用的成分，这些成分选自以下组别：丁酸萜品酯，γ-纳内酯，乙酰异丁香酚，甲基苯甲醚，松油醇，橙花醇，菊甾酮，lyral，lilial，β-苯乙醇，γ-甲基离子酮，Iso E Super，Z-3-己烯基水杨酸酯、对甲基苯乙醛、柠檬烯、欧茜烯、氦醛、乙酸芳樟酯、乙酸香叶酯、香叶醇、香叶酮、芳樟醇、香茅醇和 γ-己内酯，以及/或一种或多种公认具有精神刺激作用的成分，这些成分选自胡椒酮、天使酸异戊酯、天使酸苯乙酯、小茴香醇、薄荷内酯、肉豆蔻酸乙酯和紫苏醛组成的组。本发明还提供了一种含有该香水组合物的外用组合物和日用品，用于精神控制。
• FRAGRANCE COMPOSITION
  申请人：Kao Corporation

  公开号：EP1552814A1

  公开（公告）日：2005-07-13

  A combination of a musk with one or more ingredients of specific chemical structures in particular proportions makes it possible to obtain a fragrance composition which can mask an odor peculiar to an acidic hair cosmetic composition and is also excellent in long-term stability. By combining fragrant materials selected as desired from (E) ingredients each characterized primarily by the abundant release of a scent from foam, (F) ingredients each characterized primarily by the abundant release of a scent from a bottle mouth and (G) ingredients each characterized by good persistence of scent, an excellent fragrance composition can be obtained with a good balance among the abundant release of a scent from foam, the abundant release of a scent from a bottle mouth, and good persistence of scent.

  将麝香与一种或多种具有特定化学结构的成分按特定比例组合在一起，可以获得一种香味组合物，这种香味组合物可以掩盖酸性头发化妆品组合物特有的气味，而且长期稳定性极佳。将从(E)主要以从泡沫中大量释放香味为特征的成分、(F)主要以从瓶口大量释放香味为特征的成分和(G)以良好的香味持久性为特征的成分中按需要选择的香味材料组合在一起，可以获得一种在从泡沫中大量释放香味、从瓶口大量释放香味和良好的香味持久性之间取得良好平衡的优异香味组合物。