壬烷-2-硫醇 | 13281-11-3

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醇
• 中文名称: 壬烷-2-硫醇
• 英文名称: (+/-)-nonane-2-thiol
• 英文别名: nonane-2-thiol；2-Mercapto-nonan；Nonan-2-thiol；2-Nonanethiol
• CAS: 13281-11-3
• 化学式: C₉H₂₀S
• 分子量: 160.324
• InChiKey: UOMSUBPWUZCGQU-UHFFFAOYSA-N

物化性质

• 熔点：
  -69°C
• 沸点：
  216.27°C (estimate)
• 密度：
  0.8338

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  10
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  1
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 海关编码：
  2930909090

反应信息

• 作为反应物：
  描述：

  壬烷-2-硫醇 、 2-iodononane 在 sodium hydroxide 作用下， 生成 Bis-(1-methyloctyl)-sulfid
  参考文献：
  名称：

  Schlenk,W., Justus Liebigs Annalen der Chemie, 1973, p. 1195 - 1209

  摘要：

  DOI：
• 作为产物：
  描述：

  2-壬醇 在 吡啶 、 lithium aluminium tetrahydride 作用下， 以 乙醚 、 N,N-二甲基甲酰胺 为溶剂， 反应 4.0h， 生成 壬烷-2-硫醇
  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

• QUENCHER
  申请人：Wako Pure Chemical Industries, Ltd.

  公开号：US20170342031A1

  公开（公告）日：2017-11-30

  A quencher is disclosed having a compound represented by the following general formula (1): wherein R 5 each independently represent a halogen atom, an alkyl group, an alkoxy group, an alkylthio group, an amino group having a substituent or not having a substituent, a hydroxy group, an aryl group, an aryloxy group, or an arylalkyl group; R 6 represents a group having a polymerizable unsaturated group, a hydroxy group, or the like; Y 1 represents an oxygen atom, or the like; An − represents an anion; Ar 1 represents a specific ring structure; * and ** represent binding positions; Ar 2 represents a benzene ring, a naphthalene ring, or an anthracene ring; n 1 represents a specific integer; and the following structure (1-10) in the general formula (1) is an asymmetric structure; (wherein R 5 , Y 1 , Ar 1 , Ar 2 , n 1 , * and ** are the same as described above.).

  一种淬灭剂被公开，该淬灭剂具有以下一般公式(1)表示的化合物： 其中R5各自独立代表一个卤素原子、一个烷基团、一个烷氧基团、一个烷硫基团、一个带有或不带有取代基的氨基团、一个羟基、一个芳基团、一个芳氧基团或一个芳烷基团；R6代表一个具有可聚合不饱和基团、一个羟基或类似基团的集团；Y1代表一个氧原子或类似；An代表一个阴离子；Ar1代表一个特定的环结构；*和**代表结合位置；Ar2代表一个苯环、一个萘环或一个蒽环；n1代表一个特定的整数； 并且一般公式(1)中的以下结构(1-10)是一个不对称结构； (其中R5、Y1、Ar1、Ar2、n1、*和**与上述描述相同)。
• ALPHA-SUBSTITUTED VINYLTIN COMPOUND
  申请人：Tatsuta Kuniaki

  公开号：US20090023939A1

  公开（公告）日：2009-01-22

  To provide α-substituted vinyltin useful for the search for function-developing substances such as pharmaceuticals/agrichemicals and functional materials and for the construction of a compound library. An α-substituted vinyltin compound represented by the formula (1), a tautomer or salt of the compound or a solvate thereof: R 2 CH═C(R 3 )Sn(R 1 ) 3 (1) wherein R 1 is a C 1-10 alkyl group, a C 2-14 aryl group or the like, R 2 is a C 2-14 aryl group, a C 2-9 heterocyclyl group, a C 3-10 cycloalkyl group or the like, and R 3 is a carbamoyl group, a thiocarbamoyl group, an isocyanate group, an isothiocyanate group, a formylamino group, a thioformylamino group, an isonitrile group, an urea group, a carbamate group or the like.

  提供α-取代的乙烯基锡，用于寻找功能发展物质，如药物/农药和功能材料，以及用于构建化合物库。由下式表示的α-取代的乙烯基锡化合物（1）或其互变异构体或盐或溶剂合物：R2CH═C(R3)Sn(R1)3（1）其中R1是C1-10烷基，C2-14芳基或类似物，R2是C2-14芳基，C2-9杂环基，C3-10环烷基或类似物，R3是氨基甲酰基，硫氨基甲酰基，异氰酸酯基，异硫氰酸酯基，甲酰氨基基，硫代甲酰氨基基，异腈基，脲基，氨基甲酸酯基或类似物。
• New Volatile Sulfur-Containing Constituents in a Simultaneous Distillation−Extraction Extract of Red Bell Peppers (Capsicum annuum)
  作者：Regula Naef、Alain Velluz、Alain Jaquier

  DOI：10.1021/jf072493y

  日期：2008.1.1

  mercapto-alcohols 17, 18, and 30, the dithiols 19 and 28, the methylthio-thiols 20 and 21, and the thiophene-thiol 31) and the two new dithiolanes 10 and 29. All of them are structurally related to the unsaturated C7- and C9-ketones 1- 4. The free thiols were enriched using Affi-Gel 501 ( p-aminophenyl-mercuric acetate grafted on an agarose gel). The new compounds were confirmed by syntheses and were organoleptically

  通过同时蒸馏-萃取（SDE，Likens-Nickerson）制备红甜椒（Capsicum annuum）的提取物。除了已知的（3 E）-3-庚-2-酮（1）外，不饱和C9-酮1-壬烯-4-酮（2），（2 E）-2-壬烯-4-酮（3）和（2 E，5 E）-2,5-nonadien-4-one（4），2-甲氧基-3-异丁基吡嗪（5）和庚烷-2-硫醇（6），我们确定了19新硫醇（脂族饱和和不饱和硫醇14-16和22-27，巯基酮12和13，巯基醇17、18和30，二硫醇19和28，甲硫醇20和21 ，以及噻吩-硫醇31）和两个新的二噻吩10和29。它们在结构上均与不饱和C7-和C9-酮1-4相关。使用Affi-Gel 501（对氨基苯酚）富集了游离硫醇-乙酸汞接枝在琼脂糖凝胶上）。
• A high yielding, one-pot synthesis of S,S-dialkyl dithiocarbonates through the corresponding thiols using Mitsunobu’s reagent
  作者：A. K. Chaturvedi、D. Chaturvedi、N. Mishra、V. Mishra

  DOI：10.1007/bf03246060

  日期：2010.9

  A novel Mitsunobu-based technique has been developed for the synthesis of a variety of symmetrical and unsymmetrical S,S-dialkyl dithiocarbonates from various corresponding primary, secondary and tertiary thiols using gaseous carbon dioxide, in good to excellent yields.

  已经开发出一种新颖的基于Mitsunobu的技术，该技术使用气态二氧化碳从各种相应的伯，仲和叔硫醇合成多种对称和不对称的S，S-二烷基二硫代碳酸酯，产率高至优异。
• PROCESS FOR PRODUCING ESTER COMPOUND
  申请人：Imazeki Shigeaki

  公开号：US20100324314A1

  公开（公告）日：2010-12-23

  PROBLEM To provide an environmentally-friendly method for producing industrially an ester compound. SOLUTION The present invention is a method for producing an ester compound which comprises subjecting a carboxylic acid and an alcohol to dehydration-condensation reaction using an involatile acid catalyst and then removing the residual acid catalyst by bringing a weak basic substance into contact with the residual acid catalyst.

  问题提供一种生产工业酯化合物的环保方法。 解决方案是一种生产酯化合物的方法，包括将羧酸和醇经过脱水缩合反应，使用一种不挥发的酸催化剂，然后通过将弱碱性物质与残留的酸催化剂接触来去除残留的酸催化剂。