4,5-dimethylhexanal | 1364488-38-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 4,5-dimethylhexanal
• CAS: 1364488-38-9
• 化学式: C₈H₁₆O
• 分子量: 128.214
• InChiKey: WHBVBEDTSHAMHP-UHFFFAOYSA-N

物化性质

• 沸点：
  156.7±8.0 °C(Predicted)
• 密度：
  0.808±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  9
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  3,4-二甲基-1-戊烯 、 一氧化碳 在 dodecacarbonyltetrarhodium(0) 、 氢气 作用下， 以 苯 为溶剂， 20.0 ℃ 、10.13 MPa 条件下， 生成 2,3,4-三甲基戊醛 、 4,5-dimethylhexanal
  参考文献：
  名称：

  3,4,4-三甲基戊-1-烯在铑催化的加氢（氘代）甲酰化反应中的高线性区域选择性：β-氢化物消除的作用

  摘要：

  在由未改性的Rh催化剂催化加氢甲酰化反应中的区域选择性已经研究了许多α-甲基替代烷-1-烯烃（3-甲基丁-1-烯MB 1，3-甲基戊-1-烯MP 1，3，（在20°C和100 atm CO / H 2的条件下）实验获得4-二甲基戊-1-烯DMP 1和3,4,4-三甲基戊-1-烯TMP 1）总压力），理论上为B3P86 / 6-31G *水平，Rh由LanL2DZ价基集中的有效核心电势描述。对于所有的底物，已经观察到相对于支化的一种（B）占主导地位的线性醛（L）的形成（L / B> 62/38）；在TMP 1（L / B = 95/5）的情况下，L异构体几乎是排他的产物。来自部分底物转化中断的类似氘代甲酰化实验的粗反应混合物的2 H NMR研究表明，在TMP 1的情况下仅通过支链β-氢化物消除的支链醛的前体支链烷基铑中间体主要生成末端氘代烯烃，并在较小程度上生成内部烯烃。支链烷基-Rh中间体

  DOI：

  10.1016/j.molcata.2011.12.021

文献信息

• CARBOXYLIC ACID DERIVATIVES AND ADHESION MOLECULE INHIBITORS CONTAINING THE SAME AS THE ACTIVE INGREDIENT
  申请人：TORAY INDUSTRIES, INC.

  公开号：EP1209147A1

  公开（公告）日：2002-05-29

  Prevention or therapy of inflammatory diseases caused by invasion of leukocytes such as monocytes, lymphocytes and eosinophils, by providing a substance which inhibits cell adhesion via an adhesion molecule, especially adhesion molecule VLA-4, is disclosed. A group of carboxylic acid derivatives represented by, for example, and adhesion molecule inhibitors comprising the same as an effective ingredient were provided.

  通过提供一种通过粘附分子抑制细胞粘附的物质，特别是粘附分子VLA-4，来预防或治疗由单核细胞、淋巴细胞和嗜酸性粒细胞侵袭引起的炎症性疾病的方法被揭示。提供了一组由羧酸衍生物代表的粘附分子抑制剂，例如，以其为有效成分的粘附分子抑制剂。
• PROCESS FOR PREPARING POLYALCOHOLS FROM FORMALDEHYDE HAVING A LOW FORMIC ACID CONTENT
  申请人：Sirch Timan

  公开号：US20080167506A1

  公开（公告）日：2008-07-10

  The invention relates to a process for preparing polymethylol compounds of the formula (I) (HOCH 2 ) 2 —C—R 2 (I) where the radicals R are each, independently of one another, a further methylol group or an alkyl group having from 1 to 22 carbon atoms or an aryl or aralkyl group having from 6 to 22 carbon atoms, by condensation of aldehydes having from 2 to 24 carbon atoms with formaldehyde in an aldol reaction using tertiary amines as catalyst to form alkanals of the formula (II) where the radicals R each independently have one of the abovementioned meanings, and subsequent hydrogenation of the latter. The particular inventive feature of this process is that the aldol reaction is carried out using an aqueous formaldehyde solution having a formic acid content of <150 ppm and preferably <100 ppm. In this way of carrying out the process, the formation of by-products can advantageously be prevented in a targeted manner and the yield of the desired polymethylol compound can thereby be increased.

  该发明涉及一种制备多羟甲基化合物的方法，其化学式为(I)(HOCH2)2—C—R2(I)，其中基团R分别独立地为另一个甲醇基团或具有1至22个碳原子的烷基基团或具有6至22个碳原子的芳香基或芳基烷基基团，通过将具有2至24个碳原子的醛与甲醛在醛缩反应中使用三级胺作为催化剂进行缩合，形成化学式(II)的脂醛，其中基团R各自独立地具有上述含义之一，并随后对其进行氢化。该方法的特殊创新特点在于，在使用含有甲醛的水溶液进行醛缩反应时，其甲酸含量小于150 ppm，最好小于100 ppm。通过采用这种方法进行处理，可以有针对性地防止副产物的形成，并从而增加所需多羟甲基化合物的产率。
• Verfahren zur Herstellung von Trimethylolalkanen aus Alkanalen und Formaldehyd
  申请人：BASF Aktiengesellschaft

  公开号：EP0142090A2

  公开（公告）日：1985-05-22

  Verfahren zur Herstellung von Trimethylolalkanen durch Umsetzung von n-Alkanalen mit Formaldehyd und Trialkylaminen in wäßrigerLösung und nachfolgende Hydrierung, bei dem man, bezogen auf 1 Mol des Alkanals, 2,2 bis 4,5 Mol Formaldehyd und 0,6 bis 3 Mol Trialkylamin anwendet, und wobei man das Reaktionsgemisch nach oder vor der Hydrierung destillativ aufarbeitet.

  一种通过正烷烃与甲醛和三烷基胺在水溶液中的反应及随后的氢化反应制备三甲基烷烃的工艺，其中以 1 摩尔烷烃为基准，使用 2.2 至 4.5 摩尔甲醛和 0.6 至 3 摩尔三烷基胺，并在氢化之后或之前通过蒸馏对反应混合物进行加工。
• COOLING SENSATION AGENT COMPOSITION AND SENSORY STIMULATION AGENT COMPOSITION
  申请人：Ishida Kenya

  公开号：US20110117147A1

  公开（公告）日：2011-05-19

  The invention relates to a cooling sensation agent composition with a prolonged cool sensation effect comprising at least one compound selected from Formula (1) wherein each of A and B is a hydrogen atom or a hydrocarbon group which may have one or more substituents, in which A and B are not hydrogen atoms simultaneously, and the total number of carbon atoms in A and B is in the range of 6 to 18; and Formulae (2) to (4) wherein R1, R2, and R3 each represent a residue of an alcohol selected from 1-menthol, 1-isopulegol, 3-(1-menthoxy)propan-1,2-diol, 2-(1-menthoxy)ethan-1-ol, 3-(1-menthoxy)propan-1-ol, 2-methyl-3-(1-menthoxy)propan-1,2-diol and para-menthan-3,8-diol), and R4 represents a residue of a branched or straight-chain, cyclic or linear, or saturated or unsaturated alcohol having 6 to 18 carbon atoms that may have one or more aromatic rings that may have a condensed ring and substituent groups such as hydroxyl and ether groups; and R6 represents a hydrocarbon group having 11 to 19 carbon atoms that may be branched and contain one or more unsaturated bonds. The invention also relates to a sensory stimulation agent composition comprising the cooling sensation agent composition; a flavor or fragrance composition, a beverage or food product, a perfume or cosmetic product, a toiletry product, a daily utensil product or grocery, a fiber, a fiber product, a cloth or a medicine comprising the cooling sensation agent composition or the sensory stimulation agent composition; a production method thereof; a cooling processing method of a fiber, fiber product or a cloth, comprising compounding the cooling sensation agent composition or the sensory stimulation agent composition; and new compounds.
• US4594461A
  申请人：——

  公开号：US4594461A

  公开（公告）日：1986-06-10