thymol octanoate | 855371-62-9

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: thymol octanoate
• 英文别名: 5-Methyl-2-(1-methylethyl)phenyl ester octanoic acid；(5-methyl-2-propan-2-ylphenyl) octanoate
• CAS: 855371-62-9
• 化学式: C₁₈H₂₈O₂
• 分子量: 276.419
• InChiKey: XZMCBWDNOAUFMX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6
• 重原子数：
  20
• 可旋转键数：
  9
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.61
• 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：

  thymol octanoate 在 三氯化铝 作用下， 生成 1-(2-hydroxy-3-isopropyl-6-methyl-phenyl)-octan-1-one
  参考文献：
  名称：

  Sen et al., Journal of the Indian Chemical Society, 1952, vol. 29, p. 407

  摘要：

  DOI：
• 作为产物：
  描述：

  辛酸 、 百里酚 在 4-二甲氨基吡啶 、 N,N'-二环己基碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 反应 10.67h， 以77.6%的产率得到thymol octanoate
  参考文献：
  名称：

  티몰 에스터계 유도체 화합물, 이의 제조 방법 및 이의 용도

  摘要：

  本发明涉及对苯二甲酸酯类溶剂的替代品，其是一种对人体安全性更好的替代品，可以用于生产伊索普烯橡胶、苯乙烯丁二烯橡胶、聚氯丁橡胶、丙烯腈橡胶等合成橡胶，以及各种塑料制品。

  公开号：

  KR20200048799A

文献信息

• FATTY ACID DERIVATIVES FOR TREATING INFECTIOUS DISEASES
  申请人：Imarko Research S.A.

  公开号：EP2918261A1

  公开（公告）日：2015-09-16

  The present invention relates to a fatty acid metal salt, where said fatty acid comprises 6 to 12 carbon atoms, said salt being a copper salt or a zinc salt, and compositions comprising same, for use in altering the lipid bilayer of cell membranes, and in particular for use as a medicine, as a cosmetic agent, as a medical device, as a food composition, as a nutraceutical or a food supplement.

  本发明涉及一种脂肪酸金属盐（其中所述脂肪酸包含 6 至 12 个碳原子），所述盐为铜盐或锌盐，以及包含该金属盐的组合物，用于改变细胞膜的脂质双分子层，特别是用作药物、化妆品、医疗器械、食品组合物、营养保健品或食品补充剂。
• Antiparasitic compositions and methods
  申请人：TyraTech, Inc.

  公开号：US10064836B2

  公开（公告）日：2018-09-04

  Compositions and methods for treating parasitic infections are provided. The compositions can include two or more of alpha-pinene, linalyl acetate, para-cymene, and thymol octanoate. The compositions and methods can be effective against, for example, protozoan parasites, helminthic parasites, nematodes, trematodes, flukes, cestodes, and the like. Formulations made from the composition are also provided, including formulations in which the composition is combined with a carrier to form a food product and/or a drink. The formulation can be, for example, a suspension, a solution, or an emulsion in an oily or an aqueous carrier; likewise, the composition can be provided in an encapsulated or microencapsulated form.

  提供了治疗寄生虫感染的组合物和方法。这些组合物可以包括两种或两种以上的α-蒎烯、乙酸芳樟酯、对伞花烯和辛酸百里酚。这些组合物和方法对原生动物寄生虫、蠕虫寄生虫、线虫、颤虫、吸虫、绦虫等有效。还提供了由组合物制成的制剂，包括组合物与载体结合形成食品和/或饮料的制剂。例如，制剂可以是油性或水性载体中的悬浮液、溶液或乳液；同样，组合物可以以封装或微胶囊的形式提供。
• Rosenmund; Schnurr, Justus Liebigs Annalen der Chemie, 1928, vol. 460, p. 89
  作者：Rosenmund、Schnurr

  DOI：——

  日期：——
• Synthesis, Antimicrobial Activity and in silico Studies on Thymol Esters
  作者：Jelena Lazarević、Ana Kolarević、Aleksandra Đorđević、Gordana Stojanović、Andrija Šmelcerović、Pierangela Ciuffreda、Enzo Santaniello

  DOI：10.17344/acsi.2017.3356

  日期：2017.9.10

  Derivatisation of parent structure in terpenoids often results in enhancement of biological activity of newly obtained compounds. Thymol, a naturally occurring phenol biosynthesized through the terpene pathway, is a well known biocide with strong antimicrobial attributes and diverse therapeutic activities. We have aimed our study on a single modification of phenolic functionality in thymol in order to obtain a small focused library of twenty thymyl esters, ten of which were new compounds. All compounds were involved in in vitro antimicrobial testing. Another important aspect of current study was implementation of in silico calculation of physico-chemical, pharmacokinetic and toxicological properties, which could be helpful by giving an additional guidance in further research.
• ANTIPARASITIC COMPOSITIONS AND METHODS
  申请人：Tyra Tech, Inc.

  公开号：US20150150838A1

  公开（公告）日：2015-06-04

  Compositions and methods for treating parasitic infections are provided. The compositions can include two or more of alpha-pinene, linalyl acetate, para-cymene, and thymol octanoate. The compositions and methods can be effective against, for example, protozoan parasites, helminthic parasites, nematodes, trematodes, flukes, cestodes, and the like. Formulations made from the composition are also provided, including formulations in which the composition is combined with a carrier to form a food product and/or a drink. The formulation can be, for example, a suspension, a solution, or an emulsion in an oily or an aqueous carrier; likewise, the composition can be provided in an encapsulated or microencapsulated form.