S-1-octyl 2,2-dimethylpropanethioate | 86763-25-9

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 硫代羧酸及其衍生物
• 英文名称: S-1-octyl 2,2-dimethylpropanethioate
• 英文别名: S-octyl 2,2-dimethylpropanethioate
• CAS: 86763-25-9
• 化学式: C₁₃H₂₆OS
• 分子量: 230.415
• InChiKey: IKTGYFCDKBDSPV-UHFFFAOYSA-N

物化性质

• 沸点：
  292.7±9.0 °C(Predicted)
• 密度：
  0.906±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  15
• 可旋转键数：
  9
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.92
• 拓扑面积：
  42.4
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  三甲基乙酰氯 在 四丁基溴化铵 sodium hydroxide 作用下， 以 苯 为溶剂， 反应 5.0h， 生成 S-1-octyl 2,2-dimethylpropanethioate
  参考文献：
  名称：

  A Novel Synthesis of ThiocarboxylicS-Esters from 1-(Acylthio)ethaniminium Halides and Alkyl Halides Using Liquid-Liquid Phase-Transfer Catalysis

  摘要：

  S-烷基、S-苄基和S-(2-烯基)硫代羧酸盐可通过硫代乙酰胺与芳基卤化物的酰化反应，并在液-液相转移条件下，将生成的1-(酰硫基)乙亚胺基卤化物与烷基卤化物反应得到，产率良好。

  DOI：

  10.1055/s-1988-27595

文献信息

• Mild, powerful, and robust methods for esterification, amide formation, and thioesterification between acid chlorides and alcohols, amines, thiols, respectively
  作者：Hidefumi Nakatsuji、Mami Morimoto、Tomonori Misaki、Yoo Tanabe

  DOI：10.1016/j.tet.2007.08.117

  日期：2007.11

  practical methods for esterification, amide formation, and thioesterification between acid chlorides and alcohols, amines, thiols, respectively. The present mild and robust reaction was performed by two separate methods both by combining cheap and readily available amines, N-methylimidazole, and N,N,N′,N′-tetramethylethylenediamine (TMEDA). Method A uses catalytic N-methylimidazole and TMEDA with an

  我们开发了两种有效的实用方法，分别用于酰氯与醇，胺，硫醇之间的酯化，酰胺形成和硫酯化。本发明的温和而稳固的反应是通过两种单独的方法进行的，两者都是通过组合廉价且容易获得的胺，N-甲基咪唑和N，N，N '，N'-四甲基乙二胺（TMEDA）。方法A使用等摩尔量的K 2 CO 3催化N-甲基咪唑和TMEDA ，而方法B使用等摩尔量的N-甲基咪唑和TMEDA。其主要特征如下。（i）就反应性而言，方法B在酯化和硫代酯化方面优于方法A，而经济高效的方法A在酰胺形成方面优于方法B。（ii）酰氯与较少亲核和立体拥挤的胺（如2,6-二氯苯胺）之间的酰胺形成过程顺利进行。（iii）该方案适用于成功合成两种农用化学品，溴丁酸酯和杀虫剂。
• 1-(2,5-Dichlorophenyl)-2,2-bis(methylsulfanyl)vinyl Esters as Highly Efficient Chemoselective Acylating Reagents
  作者：Iacopo Degani

  DOI：10.1055/s-1999-3529

  日期：1999.7
• FIVE-MEMBERED RING-SUBSTITUTED PYRIDAZINOL COMPOUNDS AND DERIVATIVES, PREPARATION METHODS, HERBICIDAL COMPOSITIONS AND APPLICATIONS THEREOF
  申请人：Qingdao Kingagroot Chemical Compound Co., Ltd.

  公开号：US20210032222A1

  公开（公告）日：2021-02-04

  The invention belongs to the technical field of agricultural chemicals, and in particular relates to a five-membered ring-substituted pyridazinol compound and a derivatives thereof, preparation method, herbicidal composition and application thereof. The compound is as shown in Formula I: wherein, X is halogen, cyano, alkyl, halogenated alkyl, alkoxy, halogenated alkoxy, R 1 R 2 N—(C═O)—, or R 1 R 2 N—, etc.; Ar is Het is a 5-membered unsaturated ring, the ring contains, besides the 1-C atom, 0 to 4 atoms or radicals follows to form the ring: O, NR b , S; R a is one or more groups selected from: hydrogen, halogen, R—O—(CH 2 ) n —, and R 1 R 2 R 3 SiO—, etc.; m is 0 or 1, n and q are independently an integer from 0 to 8, p is an integer from 1 to 8; R is hydrogen, or a halogen-containing or not containing group selected from alkyl, and alkenyl, etc.; R b , R 1 , R 2 , R 3 are each independently hydrogen, nitro, hydroxy, or amino, etc. The compound and the derivative, as well as the composition thereof have very high herbicidal activity and good selectivity, and are safe for crops.
• PYRIDINE RING-SUBSTITUTED PYRIDAZINOL COMPOUNDS AND DERIVATIVES, PREPARATION METHODS, HERBICIDAL COMPOSITIONS AND APPLICATIONS THEREOF
  申请人：Qingdao Kingagroot Chemical Compound Co., Ltd.

  公开号：US20210032229A1

  公开（公告）日：2021-02-04

  The invention belongs to the technical field of agricultural chemicals, and in particular relates to a pyridine ring-substituted pyridazinol compound and a derivatives thereof, preparation method, herbicidal composition and application thereof. The compound is as shown in Formula I: wherein, X is halogen, cyano, alkyl, halogenated alkyl, alkoxy, halogenated alkoxy, R 1 R 2 N—(C═O)—, R 1 R 2 N—, hydroxy, or unsubstituted or substituted aryl; Y is independently selected from hydrogen, halogen, cyano, nitro, R—O—(CH 2 ) n —, and R 1 R 2 R 3 SiO—, etc.; r is an integer from 0 to 4, m is 0 or 1, n and q are independently an integer from 0 to 8, p is an integer from 1 to 8; R is hydrogen, or a halogen-containing or not containing group selected from alkyl, alkenyl, alkynyl, and cycloalkyl, etc.; R 1 , R 2 , R 3 are each independently hydrogen, nitro, or hydroxy, etc. The compound and the derivative, as well as the composition thereof have very high herbicidal activity and good selectivity, and are safe for crops.
• A Novel Synthesis of Thiocarboxylic<i>S</i>-Esters from 1-(Acylthio)ethaniminium Halides and Alkyl Halides Using Liquid-Liquid Phase-Transfer Catalysis
  作者：Toshio Takido、Masaharu Toriyama、Kunio Itabashi

  DOI：10.1055/s-1988-27595

  日期：——

  S-Alkyl, S-benzyl, and S-(2-alkenyl) thiocarboxylates are prepared in good yields by acylation of thioacetamide with aryl halides and reaction of the resultant 1-(acylthio)ethaniminium halides with alkyl halides under liquid-liquid phase-transfer conditions.

  S-烷基、S-苄基和S-(2-烯基)硫代羧酸盐可通过硫代乙酰胺与芳基卤化物的酰化反应，并在液-液相转移条件下，将生成的1-(酰硫基)乙亚胺基卤化物与烷基卤化物反应得到，产率良好。