3-propyl-1,3-hexanediol | 41645-56-1

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: 3-propyl-1,3-hexanediol
• 英文别名: 3-Propyl-1,3-hexandiol；3-propyl-hexane-1,3-diol；3-Propylhexane-1,3-diol
• CAS: 41645-56-1
• 化学式: C₉H₂₀O₂
• 分子量: 160.257
• InChiKey: HVTDFVFZDYCYJI-UHFFFAOYSA-N

物化性质

• 沸点：
  247.8±8.0 °C(Predicted)
• 密度：
  0.930±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  11
• 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：
  40.5
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  4-庚酮 在 potassium hydrogen bifluoride 、 双氧水 、 碳酸氢钠 、 三氟乙酸 作用下， 以 四氢呋喃 、 甲醇 、 氯仿 为溶剂， 反应 51.0h， 生成 3-propyl-1,3-hexanediol
  参考文献：
  名称：

  A β-Hydroxyethyl Carbanion Equivalent

  摘要：

  DOI：

  10.1021/jo970226t

文献信息

• METHOD FOR PRODUCING (METH) ACRYLATE ESTER COMPOUNDS
  申请人：KURARAY CO., LTD.

  公开号：US20180050975A1

  公开（公告）日：2018-02-22

  An object of the invention is to provide a method for producing a (meth)acrylate ester compound by the transesterification of an alkyl (meth)acrylate with an alcohol compound having a tertiary hydroxyl group so as to esterify all the hydroxyl groups present in the alcohol compound with a high yield or, in a preferred embodiment, a method for esterifying a polyhydric alcohol compound having a tertiary hydroxyl group and also having a primary hydroxyl group and/or a secondary hydroxyl group by one-pot transesterification into a (meth)acrylate ester compound of the polyhydric alcohol. The method for producing a (meth)acrylate ester compound includes a step (I) of transesterifying an alkyl (meth)acrylate with an alcohol compound having a tertiary hydroxyl group using a transesterification catalyst including a complex of iron with a specific ligand, the water content in the transesterification reaction system being not more than 1000 ppm.

  发明的目的是提供一种通过烷基（甲基）丙烯酸酯与具有三级羟基的醇化合物的酯交换反应来酯化醇化合物中所有羟基的高收率的制备（甲基）丙烯酸酯化合物的方法，或者在一种首选实施方式中，提供一种通过一锅法酯交换反应将具有三级羟基和一级羟基和/或二级羟基的多羟醇化合物酯化为多羟醇的（甲基）丙烯酸酯化合物的方法。生产（甲基）丙烯酸酯化合物的方法包括以下步骤：（I）使用铁与特定配体形成的酯交换催化剂将烷基（甲基）丙烯酸酯与具有三级羟基的醇化合物进行酯交换反应，酯交换反应体系中的水含量不超过1000 ppm。
• METHOD FOR PREPARING (METH)ACRYLIC ACID ESTER COMPOUND
  申请人：Kuraray Co., Ltd.

  公开号：EP3269701A1

  公开（公告）日：2018-01-17

  An object of the invention is to provide a method for producing a (meth)acrylate ester compound by the transesterification of an alkyl (meth) acrylate with an alcohol compound having a tertiary hydroxyl group so as to esterify all the hydroxyl groups present in the alcohol compound with a high yield or, in a preferred embodiment, a method for esterifying a polyhydric alcohol compound having a tertiary hydroxyl group and also having a primary hydroxyl group and/or a secondary hydroxyl group by one-pot transesterification into a (meth)acrylate ester compound of the polyhydric alcohol. The method for producing a (meth) acrylate ester compound includes a step (I) of transesterifying an alkyl (meth)acrylate with an alcohol compound having a tertiary hydroxyl group using a transesterification catalyst including a complex of iron with a specific ligand, the water content in the transesterification reaction system being not more than 1000 ppm.

  本发明的目的是提供一种通过(甲基)丙烯酸烷基酯与具有叔羟基的醇类化合物的酯化反应生产(甲基)丙烯酸酯化合物的方法，从而以高收率或高产率酯化存在于醇类化合物中的所有羟基、在一个优选的实施方案中，一种通过单锅酯交换反应将具有叔羟基且具有伯羟基和/或仲羟基的多元醇化合物酯交换成该多元醇的(甲基)丙烯酸酯化合物的方法。生产(甲基)丙烯酸酯化合物的方法包括步骤(I)使用酯交换催化剂将(甲基)丙烯酸烷基酯与具有叔羟基的醇化合物酯交换，该催化剂包括铁与特定配位体的络合物，酯交换反应体系中的水含量不超过1000ppm。
• METHOD FOR PRODUCING IRON COMPLEX AND METHOD FOR PRODUCING ESTER COMPOUND USING IRON COMPLEX
  申请人：Kuraray Co., Ltd.

  公开号：EP3476828A1

  公开（公告）日：2019-05-01

  The invention provides a simple and high-yield method for producing an iron dinuclear complex which has, in its molecule, a structure having two iron atoms bonded to each other via one oxygen atom and a ligand structure containing a Schiff base; an ester compound production method which can produce an ester compound with a high yield by the transesterification of an alcohol compound with a carboxylate ester even in the case where the raw material alcohol has a tertiary hydroxyl group which is usually difficult to esterify by transesterification; and an ester compound production method which can produce by transesterification catalyzed by an iron complex a wholly esterified compound, i.e., can esterify all the hydroxyl groups, with a high yield even in the case where the alcohol compound has a plurality of hydroxyl groups. A method for producing an iron complex represented by the general formula (4) or (5) includes a step (I-1) of preparing a precursor solution by mixing in the presence of water an iron salt and a compound represented by the general formula (1), and a step (I-2) of mixing the precursor solution with a compound represented by the general formula (2) or (3). A method for producing an ester compound includes a step (IV) of transesterifying a carboxylate ester with an alcohol compound in the presence of the iron complex described above.

  本发明提供了一种生产铁双核络合物的简单而高产的方法，该络合物的分子中具有两个铁原子通过一个氧原子相互结合的结构和一个含有希夫碱的配体结构；一种酯类化合物生产方法，该方法可通过醇类化合物与羧酸酯的酯交换反应高产率地生产酯类化合物，即使原料醇具有通常难以通过酯交换反应酯化的叔羟基；以及一种酯类化合物生产方法，该方法可通过铁络合物催化的酯交换反应生产完全酯化的化合物，即e.,即使在醇类化合物具有多个羟基的情况下，也能以高产率酯化所有羟基。一种生产通式(4)或(5)代表的铁络合物的方法，包括在有水的情况下将铁盐和通式(1)代表的化合物混合制备前体溶液的步骤(I-1)，以及将前体溶液与通式(2)或(3)代表的化合物混合的步骤(I-2)。生产酯类化合物的方法包括在上述铁络合物存在下将羧酸酯与醇类化合物进行酯交换反应的步骤（IV）。
• Method for producing iron complexes and method for producing ester compounds using iron complex
  申请人：KURARAY CO., LTD.

  公开号：US10646859B2

  公开（公告）日：2020-05-12

  Disclosed herein is method for producing an iron dinuclear complex having two iron atoms bonded to each other via one oxygen atom and a ligand structure containing a Schiff base, a method which can produce an ester compound in high yield by the transesterification of an alcohol compound with a carboxylate ester even in the case where the raw material alcohol has a tertiary hydroxyl group which is usually difficult to esterify by transesterification, and a method which can produce a wholly esterified compound by transesterification catalyzed by an iron complex.

  本文公开了一种生产铁双核络合物的方法，该络合物具有两个通过一个氧原子相互结合的铁原子和一个含有希夫碱的配体结构；一种通过醇类化合物与羧酸酯的酯交换反应可以高产率生产酯类化合物的方法，即使原料醇具有通常难以通过酯交换反应酯化的叔羟基；以及一种通过铁络合物催化的酯交换反应可以生产完全酯化的化合物的方法。
• Portnyagin,Yu.M.; Pak,N.E., Journal of Organic Chemistry USSR (English Translation), 1973, vol. 9, p. 461 - 463
  作者：Portnyagin,Yu.M.、Pak,N.E.

  DOI：——

  日期：——