4-(4-Tert-butylphenoxy)butyl acetate | 92584-42-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-(4-Tert-butylphenoxy)butyl acetate
• CAS: 92584-42-4
• 化学式: C₁₆H₂₄O₃
• 分子量: 264.36
• InChiKey: BEJMWAUXKZITKZ-UHFFFAOYSA-N

物化性质

• 沸点：
  361.5±35.0 °C(Predicted)
• 密度：
  0.993±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  19
• 可旋转键数：
  8
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  35.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  sodium;hydride 、 4-叔丁基苯酚 、 苯氧基自由基 、 4-氯丁醇醋酸酯 在 氮气 、 氧,甲苯 、 水 、 silica gel 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 14.0h， 以yielding pure 4-(p-tert-butylphenoxy)-butyl acetate的产率得到4-(4-Tert-butylphenoxy)butyl acetate
  参考文献：
  名称：

  T-Butyl-phenoxy-alkylene esters of benzoic and nicotinic acids,

  摘要：

  提供了具有结构的p-烷基或环烷基苯氧基烷醇和酯：##STR1## 其中：R.sub.1是具有1至6个碳原子的烷基，最好是三级的，更好的是叔丁基；或与苯基在相邻环碳上紧密结合的二价环烷基，例如在茚中；R.sub.2是具有1至3个碳原子的低级烷基或氢；R.sub.3是羟基或酯基，所述酯基选自由未取代和羟基取代的一元羧酸和二元羧酸，所述酸选自包括具有1至约12个碳原子的脂肪族酸，包括碳酸酯，具有3至约12个碳原子的环脂肪族酸，具有6至约20个碳原子的碳氢芳香族酸和具有5至约12个碳原子的氮杂环芳香族酸，其中R.sub.4是一价的脂肪族，环烷基，芳香族或氮杂环芳香族，R.sub.5是二价的脂肪族，环烷基，芳香族或氮杂环芳香族，所述酸被醇酯化，所述醇具有1至6个碳原子；和碳酸单烷酯，所述烷基具有1至3个碳原子；n.sub.1，n.sub.2和n.sub.3分别表示CH.sub.2，C(R.sub.2).sub.2和CH.sub.2基团的数量，并且是在0到10范围内的数字；并且n.sub.1，n.sub.2和n.sub.3中至少有一个不为零。这些化合物通过抑制释放导致过敏疾病症状的化学介质，包括过敏性鼻炎，哮喘，皮肤和胃肠道的过敏反应以及刺激物和引起炎症的物质产生的许多刺激和炎症症状，来抑制特定过敏超敏或特定刺激物引起的异常组织反应。

  公开号：

  US04451474A1

文献信息

• T-Butyl-phenoxy-alkylene esters of benzoic and nicotinic acids,
  申请人：Berger; Frank M.

  公开号：US04451474A1

  公开（公告）日：1984-05-29

  p-Alkyl or cycloalkyl phenoxy alkanols and esters are provided having the structure: ##STR1## in which: R.sub.1 is an alkyl group having from one to six carbon atoms, preferably tertiary, and still more preferably tertiary-butyl; or a bivalent cycloalkylene group condensed with the phenyl group at adjacent ring carbons thereof, such as in indane; R.sub.2 is lower alkyl having from one to three carbon atoms or hydrogen; R.sub.3 is hydroxyl or an ester group selected from the group consisting of COOR.sub.4 and OOCR.sub.4 derived from unsubstituted and hydroxy-substituted monocarboxylic acids and COOR.sub.5 OOC and OOCR.sub.5 COO derived from unsubstituted and hydroxy-substituted dicarboxylic acids, the acids being selected from the group consisting of aliphatic acids, including carbamic acid, having from one to about twelve carbon atoms; cycloaliphatic acids having from three to about twelve carbon atoms; carbocyclic aromatic acids having from six to about twenty carbon atoms; and nitrogen heterocyclic aromatic acids having from five to about twelve carbon atoms, R.sub.4 being monovalent aliphatic, cycloaliphatic, aromatic, or nitrogen heterocyclic aromatic, and R.sub.5 being divalent aliphatic, cycloaliphatic, aromatic, or nitrogen heterocyclic aromatic, the acids being esterified with aliphatic alcohols having from one to six carbon atoms; and carbonic acid monoalkyl esters, the alkyl having from one to three carbon atoms; and n.sub.1, n.sub.2 and n.sub.3 represent the number of CH.sub.2, C(R.sub.2).sub.2 and CH.sub.2 groups, respectively, and are numbers within the range from 0 to 10; and at least one of n.sub.1, n.sub.2 and n.sub.3 is other than zero. These compounds inhibit abnormal tissue reactivity due to specific allergic hypersensitivity or due to specific irritants by inhibiting the release of chemical mediators that are responsible for the symptoms of allergic diseases, including allergic rhinitis, asthma, hypersensitivity of the skin and of the gastrointestinal canal, and the many symptoms of irritation and inflammation produced by irritants and inflammation-causing substances.

  提供了具有结构的p-烷基或环烷基苯氧基烷醇和酯：##STR1## 其中：R.sub.1是具有1至6个碳原子的烷基，最好是三级的，更好的是叔丁基；或与苯基在相邻环碳上紧密结合的二价环烷基，例如在茚中；R.sub.2是具有1至3个碳原子的低级烷基或氢；R.sub.3是羟基或酯基，所述酯基选自由未取代和羟基取代的一元羧酸和二元羧酸，所述酸选自包括具有1至约12个碳原子的脂肪族酸，包括碳酸酯，具有3至约12个碳原子的环脂肪族酸，具有6至约20个碳原子的碳氢芳香族酸和具有5至约12个碳原子的氮杂环芳香族酸，其中R.sub.4是一价的脂肪族，环烷基，芳香族或氮杂环芳香族，R.sub.5是二价的脂肪族，环烷基，芳香族或氮杂环芳香族，所述酸被醇酯化，所述醇具有1至6个碳原子；和碳酸单烷酯，所述烷基具有1至3个碳原子；n.sub.1，n.sub.2和n.sub.3分别表示CH.sub.2，C(R.sub.2).sub.2和CH.sub.2基团的数量，并且是在0到10范围内的数字；并且n.sub.1，n.sub.2和n.sub.3中至少有一个不为零。这些化合物通过抑制释放导致过敏疾病症状的化学介质，包括过敏性鼻炎，哮喘，皮肤和胃肠道的过敏反应以及刺激物和引起炎症的物质产生的许多刺激和炎症症状，来抑制特定过敏超敏或特定刺激物引起的异常组织反应。
• P-alkyl phenoxy alkanols for the treatment of allergic conditions
  申请人：Berger; Frank M.

  公开号：US05021460A1

  公开（公告）日：1991-06-04

  p-Alkyl or cycloalkyl phenoxy alkanols and esters are provided having the structure: ##STR1## in which: R.sub.1 is an alkyl group having from one to six carbon atoms, preferably tertiary, and still more preferably tertiary-butul; or a bivalent cycloalkylene group condensed with the phenyl group at adjacent ring carbons thereof, such as in indane; R.sub.2 is lower alkyl having from one to three carbon atoms or hydrogen; R.sub.3 is hydroxyl or an ester group selected from the group consisting of COOR.sub.4 and OOCR.sub.4 derived from unsubstituted and hydroxy-substituted monocarboxylic acids and COOR.sub.5 OOC and OOCR.sub.5 COO derived from unsubstituted and hydroxy-substituted dicarboxylic acids, the acids being selected from the group consisting of aliphatic acids, including carbamic acid, having from one to about twelve carbon atoms; cycloaliphatic acids having from three to about twelve carbon atoms; carbocyclic aromatic acids having from six to about twenty carbon atoms; and nitrogen heterocyclic aromatic acids having from five to about twelve carbon atoms, R.sub.4 being monovalent aliphatic, cycloaliphatic, aromatic, or nitrogen heterocyclic aromatic, and R.sub.5 being divalent aliphatic, cycloaliphatic, aromatic, or nitrogen heterocyclic aromatic, the acids being esterified with aliphatic alcohols having from one to six carbon atoms; and carbonic acid monoalkyl esters, the alkyl having from one to three carbon atoms; and n.sub.1, n.sub.2 and n.sub.3 represent the number of CH.sub.2, C(R.sub.2),.sub.2 and CH.sub.2 groups, respectively, and are numbers within the range from 0 to 10; and at least one of n.sub.1, n.sub.2 and n.sub.3 is other than zero. These compounds inhibit abnormal tissue reactivity due to specific allergic hypersensitivity or due to specific irritants by inhibiting the release of chemical mediators that are responsible for the symptoms of allergic diseases, including allergic rhinitis, asthma, hypersensitivity of the skin and of the gastrointestinal canal, and the many symptoms of irritation and inflammation produced by irritants and inflammation-causing substances, and prevent rejection of transplanted cells and organs and particularly of bone marrow and insulin-producing Langerhans cells.

  提供了具有以下结构的p-烷基或环烷基苯氧基烷醇和酯类化合物：##STR1## 其中：R.sub.1是具有1至6个碳原子的烷基，优选是三级的，更优选是三级丁基；或者是与苯基相邻环碳原子上紧密连接的二价环烷基，例如在茚中；R.sub.2是具有1至3个碳原子的低级烷基或氢；R.sub.3是羟基或酯基，所述酯基选自由未取代和羟基取代的一元羧酸和二元羧酸，所述酸选自具有1至约12个碳原子的脂肪族酸，包括碳酸酯酸；具有3至约12个碳原子的环脂肪族酸；具有6至约20个碳原子的碳环芳香族酸；以及具有5至约12个碳原子的氮杂环芳香族酸，其中R.sub.4是一价的脂肪族、环脂肪族、芳香族或氮杂环芳香族，而R.sub.5是二价的脂肪族、环脂肪族、芳香族或氮杂环芳香族，所述酸被烷基醇酯化，所述烷基具有1至6个碳原子；以及碳酸单烷酯，所述烷基具有1至3个碳原子；n.sub.1、n.sub.2和n.sub.3分别代表CH.sub.2、C(R.sub.2),.sub.2和CH.sub.2基团的数量，且它们是在0至10范围内的数字；并且至少一个n.sub.1、n.sub.2和n.sub.3不为零。这些化合物通过抑制释放导致过敏性疾病症状的化学介质，包括过敏性鼻炎、哮喘、皮肤和胃肠道的过敏性，以及刺激物和引起炎症的物质产生的许多刺激和炎症症状，抑制异常组织反应，防止移植细胞和器官的排异反应，特别是骨髓和胰岛素产生的朗格汉斯细胞的排异反应。
• P-Alkyl or cycloalkyl phenoxy alkanols and alkanol esters and process
  申请人：Berger; Frank M.

  公开号：US04543362A1

  公开（公告）日：1985-09-24

  p-Alkyl or cycloalkyl phenoxy alkanols and esters are provided having the structure: ##STR1## in which: R.sub.1 is an alkyl group having from one to six carbon atoms, preferably tertiary, and still more preferably tertiary-butyl; or a bivalent cycloalkylene group condensed with the phenyl group at adjacent ring carbons thereof, such as in indane; R.sub.2 is lower alkyl having from one to three carbon atoms or hydrogen; R.sub.3 is hydroxyl or an ester group selected from the group consisting of COOR.sub.4 and OOCR.sub.4 derived from unsubstituted and hydroxy-substituted monocarboxylic acids and COOR.sub.5 OOC and OOCR.sub.5 COO derived from unsubstituted and hydroxy-substituted dicarboxylic acids, the acids being selected from the group consisting of aliphatic acids, including carbamic acid, having from one to about twelve carbon atoms; cycloaliphatic acids having from three to about twelve carbon atoms; carbocyclic aromatic acids having from six to about twenty carbon atoms; and nitrogen heterocyclic aromatic acids having from five to about twelve carbon atoms, R.sub.4 being monovalent aliphatic, cycloaliphatic, aromatic, or nitrogen heterocyclic aromatic, and R.sub.5 being divalent aliphatic, cycloaliphatic, aromatic, or nitrogen heterocyclic aromatic, the acids being esterified with aliphatic alcohols having from one to six carbon atoms; and carbonic acid monoalkyl esters, the alkyl having from one to three carbon atoms; and n.sub.1, n.sub.2 and n.sub.3 represent the number of CH.sub.2, C(R.sub.2).sub.2 and CH.sub.2 groups, respectively, and are numbers within the range from 0 to 10; and at least one of n.sub.1, n.sub.2 and n.sub.3 is other than zero. These compounds inhibit abnormal tissue reactivity due to specific allergic hypersensitivity or due to specific irritants by inhibiting the release of chemical mediators.

  提供p-烷基或环烷基苯氧基脂肪醇和酯，其结构为：##STR1## 其中：R.sub.1是具有1至6个碳原子的烷基，优选是三级的，更优选是叔丁基；或是与苯基相邻环碳原子上凝结的二价环烷基，例如在茚中；R.sub.2是具有1至3个碳原子的低级烷基或氢；R.sub.3是羟基或酯基，所述酯基选自由未取代和羟基取代的单羧酸和由未取代和羟基取代的二羧酸衍生的COOR.sub.4和OOCR.sub.5 COO，所述酸选自包括具有1至约12个碳原子的脂肪酸，包括碳酸酯，具有从3到约12个碳原子的环脂肪酸，具有从6到约20个碳原子的碳环芳香酸和具有从5到约12个碳原子的氮杂环芳香酸，其中R.sub.4是一价的脂肪烷基，环脂肪烷基，芳香族或氮杂环芳香族，R.sub.5是二价的脂肪烷基，环脂肪烷基，芳香族或氮杂环芳香族，所述酸被醇类醇酯化，其碳原子数为1至6；和碳酸单烷基酯，该烷基具有从1至3个碳原子；n.sub.1，n.sub.2和n.sub.3分别代表CH.sub.2，C(R.sub.2).sub.2和CH.sub.2基团的数量，分别是从0到10的数字；并且n.sub.1，n.sub.2和n.sub.3中至少有一个不为零。这些化合物通过抑制化学介质的释放来抑制由特定过敏过敏或特定刺激物引起的异常组织反应。
• Treatment of allergic conditions using indanyloxy-alkanol derivatives
  申请人：Berger; Frank M.

  公开号：US04816491A1

  公开（公告）日：1989-03-28

  p-Allyl or cycloalkyl phenoxy alkanols and esters are provided having the structure: ##STR1## in which: R.sub.1 is an alkyl group having from one to six carbon atoms, preferably tertiary, and still more preferably tertiary-butyl; or a bivalent cycloalkylene group condensed with the phenyl group at adjacent ring carbons thereof, such as in indane; R.sub.2 is lower alkyl having from one to three carbon atoms or hydrogen; R.sub.3 is hydroxyl or an ester group selected from the group consisting of COOR.sub.4 and OOCR.sub.4 derived from unsubstituted and hydroxy-substituted monocarboxylic acids and COOR.sub.5 OOC and OOCR.sub.5 COO derived from unsubstituted and hydroxy-substituted dicarboxylic acids, the acids being selected from the group consisting of aliphatic acids, including carbamic acid, having from one to about twelve carbon atoms, cycloaliphatic acids having from three to about twelve carbon atoms; carbocyclic aromatic acids having from six to about twenty carbon atoms; and nitrogen heterocyclic aromatic acids having from five to about twelve carbon atoms, R.sub.4 being monovalent aliphatic, cycloaliphatic, aromatic, or nitrogen heterocyclic aromatic, and R.sub.5 being divalent aliphatic, cycloaliphatic, aromatic, or nitrogen heterocyclic aromatic, the acids being esterified with aliphatic alcohols having from one to six carbon atoms; and carbonic acid monoalkyl esters, the alkyl having from one to three carbon atoms; and n.sub.1, n.sub.2 and n.sub.3 represent the number of CH.sub.2, C(R.sub.2).sub.2 and CH.sub.2 groups, respectively, and are numbers within the range from 0 to 10; and at least one of n.sub.1, n.sub.2 and n.sub.3 is other than zero. These compounds inhibit abnormal tissue reactivity due to specific allergic hypersensitivity or due to specific irritants by inhibiting the release of chemical mediators that are responsible for the symptoms of allergic diseases, including allergic rhinitis, asthma, hypersensitivity of the skin and of the gastrointestinal canal, and the many symptoms of irrigation and inflammation produced by irritants and inflammation-causing substances, and prevent rejection of transplanted cells and organs and particularly of bone marrow and insulin-producing Langerhans cell.

  提供具有以下结构的p-烯丙基或环烷基苯氧基脂肪醇和酯类化合物：##STR1## 其中：R.sub.1是具有1到6个碳原子的烷基，优选是三级的，更优选是叔丁基；或者是与苯基相邻环碳原子紧密结合的二价环烷基，例如茚烷；R.sub.2是具有1到3个碳原子的低级烷基或氢；R.sub.3是羟基或由未取代和羟基取代的一元羧酸和由未取代和羟基取代的二元羧酸衍生的COOR.sub.4和OOCR.sub.4的酯基，其中酸被选择自脂肪酸（包括具有1到约12个碳原子的碳酸酸），环烷基酸（具有3到约12个碳原子），碳环芳香酸（具有6到约20个碳原子）和氮杂环芳香酸（具有5到约12个碳原子），其中R.sub.4是一价的烷基，环烷基，芳香族或氮杂环芳香族，R.sub.5是二价的烷基，环烷基，芳香族或氮杂环芳香族，其中酸被醇类酯化，所述醇具有1到6个碳原子；和碳酸单烷酯，所述烷基具有1到3个碳原子；n.sub.1，n.sub.2和n.sub.3分别表示CH.sub.2，C（R.sub.2）.sub.2和CH.sub.2基团的数量，是在0到10范围内的数字；且n.sub.1，n.sub.2和n.sub.3中至少有一个不为零。这些化合物通过抑制释放导致过敏疾病症状的化学介质，包括过敏性鼻炎，哮喘，皮肤和胃肠道的过敏反应以及刺激物和引起炎症的物质产生的刺激和炎症症状，防止移植细胞和器官的排斥，特别是骨髓和胰岛素产生的Langerhans细胞的排斥。
• P-alkyl or cycloalkyl phenoxy alkanols and alkanol esters and use for the treatment of allergic conditions
  申请人：PHARMACO DEVELOPMENT PARTNERS

  公开号：EP0162975A1

  公开（公告）日：1985-12-04

  Compounds of the formula and the pharmaceutically acceptable esters thereof wherein R is alkyl (1-6C) or cycloalkyl (1-6C) optionally fused to the benzene of th ecompound of formula I at positions 3 and 4; and Z is a straight chain alkylene (1-15C) optionally substituted by one or two lower alkyl 11-3C); with the proviso that if the compound of formula I is unesterified, Z cannot be unsubstituted prpylene are disclosed. These compounds, as well as unesterified forms wherein Z is unsubstituted propylene are useful in preventing allergic reactions in humans.

  本发明公开了式 I 的化合物及其药学上可接受的酯类，其中 R 是烷基（1-6C）或环烷基（1-6C），可选择在位置 3 和 4 与式 I 化合物的苯融合；Z 是直链亚烷基（1-15C），可选择被一个或两个低级烷基 11-3C 取代；但如果式 I 化合物是未酯化的，则 Z 不能是未取代的丙烯。 这些化合物以及 Z 是未取代的丙烯的未酯化形式可用于预防人类的过敏反应。