Thiobuttersaeure-O-aethylester | 924-74-3

• 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: Thiobuttersaeure-O-aethylester
• 英文别名: Ethyl thiobutyrate；O-ethyl butanethioate
• CAS: 924-74-3
• 化学式: C₆H₁₂OS
• mdl: MFCD08457829
• 分子量: 132.227
• InChiKey: RORXPBSQGSNAIO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  8
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.833
• 拓扑面积：
  41.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  Thiobuttersaeure-O-aethylester 在 氨 、 氯化铵 作用下， 以 乙醇 为溶剂， 生成 丁脒
  参考文献：
  名称：

  Reynaud,P. et al., Comptes Rendus des Seances de l'Academie des Sciences, Serie C: Sciences Chimiques, 1966, vol. 262, p. 665 - 667

  摘要：

  DOI：
• 作为产物：
  描述：

  丁酸乙酯 在 劳森试剂 作用下， 生成 Thiobuttersaeure-O-aethylester
  参考文献：
  名称：

  β-Silyl Effects on the Stabilities of Carbanions and Carbon-Centered Radicals Derived from Ethyl Thionacetates, Diethyl Malonates, and Ethyl Acetoacetates

  摘要：

  The effects of an alpha-Me(3)SiCH(2) group on the equilibrium acidities in DMSO of the acidic C-H bonds in esters, including ethyl thionacetate, diethyl malonate, and ethyl acetoacetate, were found to differ from that of an alpha-MeCH(2) group by less than 1 kcal/mol, pointing to little or no stabilizing effect of a beta-Me(3)Si group on carbanion stabilities. On the other hand, substitution of an alpha-Me(3)SiCH(2) group for one of the acidic hydrogen atoms in these esters to give Me(3)SiCH(2)CH(2)C(=S)OEt, Me(3)SiCH(2)CH(CO(2)Et)(2), and Me(3)SiCH(2)CH(CO(2)Et)COCH3 was found to decrease the homolytic bond dissociation energies (BDEs) of the remaining acidic C-H bonds by 7.1, 8.2, and 7.1 kcal/mol, respectively, relative to those of the parent esters and by 2.7, 4.5, and 4.4 kcal/mol, respectively, relative to the BDEs of the acidic C-H bonds in the corresponding MeCH(2)-substituted esters. The differences in BDEs observed between the Me(3)SiCH(2)- and the MeCH(2)-substituted ester derivatives are indicative of the presence of 3-5 kcal/mol C-H bond stabilizing effects of beta-Me(3)Si groups, relative to those of beta-Me groups, on the corresponding carbon radicals. The BDE value of the acidic C-H bond in Me3(C)CH(2)CH(2)C(=S)OEt was found to be 86.4 kcal/mol, which represents a 0.6 kcal/mol increase in BDE relative to that of the acidic C-H bond in MeCH(2)CH(2)C(=S)OEt. This result demonstrates the absence of a stabilizing effect of a beta-tert-butyl group on an open-chain carbon-centered radical. This is contrary to an apparent 6.4 kcal/mol C-H bond stabilizing effect of the beta-tert-butyl group in 9-neopentylfluorene, relative to that in fluorene, which is attributed to the relief of steric strain in forming the radical.

  DOI：

  10.1021/jo951506g

文献信息

• [EN] N-ALKYNYL-2- (SUBSTITUTED ARYLOXY) ALKYLTHIOAMIDE DERIVATIVES AS FUNGICIDES<br/>[FR] DERIVES DE N-ALKYNYLE-2- (SUBSTITUE ARYLOXY) ALKYLTHIOAMIDE COMME FONGICIDES
  申请人：SYNGENTA LTD

  公开号：WO2004108663A1

  公开（公告）日：2004-12-16

  Fungicidal compounds of the general formula (1), wherein Ar is a group of the formula (A), (B1), (B2) or (C), or Ar is a 5- or 6-linked group of the formula (D1) or (D2); and R1, R2, R3, R4, R5, n, A1, A2, A3, A4, A5, Ka, Kb, L, M, V, W, X,Y and Z have the definitions given in claim 1.

  一般公式（1）中的杀菌化合物，其中Ar是公式（A）、（B1）、（B2）或（C）的组，或Ar是5-或6-连接的公式（D1）或（D2）的组；且R1、R2、R3、R4、R5、n、A1、A2、A3、A4、A5、Ka、Kb、L、M、V、W、X、Y和Z具有权利要求1中给出的定义。
• BITTER TASTE MODIFIERS INCLUDING SUBSTITUTED 1-BENZYL-3-(1-(ISOXAZOL-4-YLMETHYL)-1H-PYRAZOL-4-YL)IMIDAZOLIDINE-2,4-DIONES AND COMPOSITIONS THEREOF
  申请人：SENOMYX, INC.

  公开号：US20160376263A1

  公开（公告）日：2016-12-29

  The present invention includes compounds and compositions known to modify the perception of bitter taste, and combinations of said compositions and compounds with additional compositions, compounds, and products. Exemplary compositions comprise one or more of the following: cooling agents; inactive drug ingredients; active pharmaceutical ingredients; food additives or foodstuffs; flavorants, or flavor enhancers; food or beverage products; bitter compounds; sweeteners; bitterants; sour flavorants; salty flavorants; umami flavorants; plant or animal products; compounds known to be used in pet care products; compounds known to be used in personal care products; compounds known to be used in home products; pharmaceutical preparations; topical preparations; cannabis-derived or cannabis-related products; compounds known to be used in oral care products; beverages; scents, perfumes, or odorants; compounds known to be used in consumer products; silicone compounds; abrasives; surfactants; warming agents; smoking articles; fats, oils, or emulsions; and/or probiotic bacteria or supplements.

  本发明涵盖已知用于改变苦味感知的化合物和组合物，以及所述组合物和化合物与额外的组合物、化合物和产品的组合。示例组合物包括以下一种或多种：冷却剂；无活性药物成分；活性药用成分；食品添加剂或食品；调味剂或调味增强剂；食品或饮料产品；苦味化合物；甜味剂；苦味剂；酸味调味剂；咸味调味剂；鲜味调味剂；植物或动物产品；已知用于宠物护理产品中的化合物；已知用于个人护理产品中的化合物；已知用于家用产品中的化合物；制药制剂；局部制剂；大麻衍生或与大麻相关的产品；已知用于口腔护理产品中的化合物；饮料；香味、香水或除臭剂；已知用于消费品中的化合物；硅化合物；磨料；表面活性剂；发热剂；吸烟物品；脂肪、油脂或乳化剂；和/或益生菌或补充剂。
• COMPOUNDS USEFUL AS MODULATORS OF TRPM8
  申请人：Senomyx, Inc.

  公开号：US20170096418A1

  公开（公告）日：2017-04-06

  The present disclosure relates to compounds which are useful as cooling sensation compounds.

  本公开涉及作为冷感化合物有用的化合物。
• HETEROCYCLIC COMPOUND AND ORGANIC LIGHT EMITTING DEVICE COMPRISING THE SAME
  申请人：LG Chem, Ltd.

  公开号：US20180086775A1

  公开（公告）日：2018-03-29

  The present specification provides a heterocyclic compound and an organic light emitting device including the same.

  本规范提供了一种杂环化合物和包括该化合物的有机发光器件。
• 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。