thioacetic acid S-(1-methyl-heptyl ester) | 78594-33-9

• 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: thioacetic acid S-(1-methyl-heptyl ester)
• 英文别名: Thioessigsaeure-S-(1-methyl-heptylester)；2-Octanethiol, thiolacetate；S-octan-2-yl ethanethioate
• CAS: 78594-33-9
• 化学式: C₁₀H₂₀OS
• 分子量: 188.334
• InChiKey: INGIYSHIJCGJOW-UHFFFAOYSA-N

物化性质

• 沸点：
  69-71 °C(Press: 0.5 Torr)
• 密度：
  0.9023 g/cm3(Temp: 25 °C)

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  12
• 可旋转键数：
  7
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.9
• 拓扑面积：
  42.4
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  thioacetic acid S-(1-methyl-heptyl ester) 在 磺酰氯 作用下， 以 四氯化碳 为溶剂， 反应 8.0h， 以95%的产率得到Octan-2-yl thiohypochlorite
  参考文献：
  名称：

  旋光性脂肪族亚磺酰氯和硫代邻苯二甲酰亚胺对映体专一性合成的一般方法

  摘要：

  报道了一种从商业上可得到的非外消旋醇开始制备光学活性的亚磺酰氯和硫代邻苯二甲酰亚胺的简单方便的方法。

  DOI：

  10.1016/s0957-4166(00)82364-2
• 作为产物：
  描述：

  仲辛醇 在 吡啶 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 生成 thioacetic acid S-(1-methyl-heptyl ester)
  参考文献：
  名称：

  Structure–Odor Correlations in Homologous Series of Alkanethiols and Attempts To Predict Odor Thresholds by 3D-QSAR Studies

  摘要：

  Homologous series of alkane-1-thiols, alkane-2-thiols, alkane-3-thiols, 2-methylalkane-1-thiols, 2-methylalkane-3-thiols, 2-methylalkane-2-thiols, and alkane-1,?-dithiols were synthesized to study the influence of structural changes on odor qualities and odor thresholds. In particular, the odor thresholds were strongly influenced by steric effects: In all homologous series a minimum was observed for thiols with five to seven carbon atoms, whereas increasing the chain length led to an exponential increase in the odor threshold. Tertiary alkanethiols revealed clearly lower odor thresholds than found for primary or secondary thiols, whereas neither a second mercapto group in the molecule nor an additional methyl substitution lowered the threshold. To investigate the impact of the SH group, odor thresholds and odor qualities of thiols were compared to those of the corresponding alcohols and (methylthio)alkanes. Replacement of the SH group by an OH group as well as S-methylation of the thiols significantly increased the odor thresholds. By using comparative molecular field analysis, a 3D quantitative structureactivity relationship model was created, which was able to simulate the odor thresholds of alkanethiols in good agreement with the experimental results. NMR and mass spectrometric data for 46 sulfur-containing compounds are additionally supplied.

  DOI：

  10.1021/jf506135c

文献信息

• A Convenient Synthesis of Thioacetates and Thiobenzoates Using Silica-Gel Supported Potassium Thioacetate
  作者：Tadashi Aoyama、Toshio Takido、Mitsuo Kodomari

  DOI：10.1081/scc-120025193

  日期：2003.11

  Abstract A simple and efficient procedure has been developed for the synthesis of thioesters by a reaction of alkyl halides with silica-gel supported potassium thioacetate or thiobenzoate under mild conditions.

  摘要 开发了一种简单有效的方法，通过烷基卤与硅胶负载的硫代乙酸钾或硫代苯甲酸钾在温和条件下反应合成硫酯。
• The Arterial Supply of the Lesser Metatarsal Heads: A Vascular Injection Study in Human Cadavers
  作者：W.J. Petersen、J.M. Lankes、F. Paulsen、J. Hassenpflug

  DOI：10.1177/107110070202300604

  日期：2002.6

  The possibility of avascular changes of the metatarsal heads following forefoot surgery has been previously documented. The aim of this study was to investigate the arterial supply of the lesser metatarsal heads with regard to osteotomies of these bones.

  We used epoxy resin injections and a modified Spalteholz technique in human cadaveric specimens to demonstrate the intraosseous and extraosseous blood supply of the lesser metatarsals.

  The metatarsal heads had two arterial sources:

  The dorsal metatarsal arteries, which arose from the dorsalis pedis artery, and The plantar metatarsal arteries, which are branches of the posterior tibial artery.

  These two vessels typically anastomosed at two sites about the metatarsal heads, forming a vascular ring and provided an extensive extraosseous arterial network around the metatarsal heads. Small arterial branches of this network run distally on the metatarsal cortex to enter the bone of the metatarsal head. The nutrient arteries traversed the cortex of the metaphysis close to the capsular and ligamentous insertions to provide multiple branches for the supply of the subchondral bone.

  Extensive capsular stripping during metatarsal head osteotomies results in damage to the medial and lateral head vessels.

  前脚手术后跖骨头无血管变化的可能性已有文献记录。本研究旨在调查较小跖骨头的动脉供应情况，特别是这些骨头的骨切术。 我们在人类尸体标本中使用环氧树脂注射和改良的斯帕特霍尔茨技术，展示了较小跖骨头的骨内和骨外血液供应。 跖骨头有两个动脉来源： 背侧跖动脉，起源于背侧足动脉；和 足底跖动脉，是后胫动脉的分支。 这两个血管通常在跖骨头周围的两个部位吻合，形成一个血管环，并提供了跖骨头周围广泛的骨外动脉网络。该网络的小动脉支在跖骨皮质上朝远端延伸，进入跖骨头的骨内。养分动脉穿过近骨头头骨的皮质，靠近韧带和韧带插入点，为骨下骨提供多个分支。 在跖骨头骨切术期间进行广泛的韧带剥离会导致对内侧和外侧头血管的损伤。
• Brown et al., Journal of the Chemical Society, 1951, p. 2123
  作者：Brown et al.

  DOI：——

  日期：——
• Polymer Supported Reagents: The Use of Polymer Supported Thioacetate Ion as a Convenient Way to Introduce Sulfur into Organic Molecules
  作者：Gianfranco Cainelli、Michele Contento、Francesco Manescalchi、Maria Cristina Mussatto

  DOI：10.1055/s-1981-29427

  日期：——
• BABA, NAOMICHI;MIMURA, MITSUO;ODA, JUNICHI;IWASA, JUNKICHI, BULL. INST. CHEM. RES. KYOTO UNIV., 68,(1990) N, C. 208-212
  作者：BABA, NAOMICHI、MIMURA, MITSUO、ODA, JUNICHI、IWASA, JUNKICHI

  DOI：——

  日期：——