2,5,7,7-四甲基辛醛 | 114119-97-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 2,5,7,7-四甲基辛醛
• 英文名称: 2,5,7,7-Tetramethyloctanal
• CAS: 114119-97-0
• 化学式: C₁₂H₂₄O
• mdl: MFCD00239348
• 分子量: 184.322
• InChiKey: HZAYXCABCQOHLC-UHFFFAOYSA-N

物化性质

• 沸点：
  235.0±9.0 °C(Predicted)
• 密度：
  0.820±0.06 g/cm3(Predicted)
• LogP：
  4.423 (est)

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  13
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.916
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 危险品标志：
  Xi,N
• 危险类别码：
  R51/53,R43,R38
• 安全说明：
  S24,S37,S61

反应信息

• 作为反应物：
  描述：

  2,5,7,7-四甲基辛醛 在 镍 磷酸 、 氢气 作用下， 反应 22.0h， 生成 (2,5,7,7-Tetramethyloctyl)propionat
  参考文献：
  名称：

  Gramlich, Walter R.; Siegel, Hardo, Liebigs Annalen der Chemie, 1988, p. 487 - 490

  摘要：

  DOI：
• 作为产物：
  描述：

  3,5,5-三甲基己醛 在 palladium/alumina sodium hydroxide 、 氢气 作用下， 以 甲醇 为溶剂， 反应 11.0h， 生成 2,5,7,7-四甲基辛醛
  参考文献：
  名称：

  Gramlich, Walter R.; Siegel, Hardo, Liebigs Annalen der Chemie, 1988, p. 487 - 490

  摘要：

  DOI：

文献信息

• Direct Aldehyde Csp² −H Functionalization through Visible-Light-Mediated Photoredox Catalysis
  作者：Minh Duy Vu、Mrinmoy Das、Xue-Wei Liu

  DOI：10.1002/chem.201704224

  日期：2017.11.13

  challenge for synthetic chemists. In recent years there has been considerable interest in using selective C−H activation as a direct route for generating reactive intermediates. Herein, the use of visible‐light‐mediated dual photoredox organocatalysis as a mild and effective method for C −H activation of aldehydes is reported, resulting in the generation of acyl radicals. These nucleophilic acyl radical

  在良性条件下形成碳-碳键的方法的开发对于合成化学家来说是一个持续的挑战。近年来，使用选择性CH活化作为产生反应性中间体的直接途径引起了极大的兴趣。在此， 据报道使用可见光介导的双光氧化还原有机催化作为温和有效的醛CH活化方法，从而导致了酰基自由基的产生。这些亲核酰基基团可以通过亲电子烯烃或镍催化的交叉偶联反应进行加成，以快速获得广泛的不对称酮，在许多有机结构单元中都发现了这种不对称酮。
• [EN] AMBER ODORANT<br/>[FR] AMBRE ODORANTE
  申请人：FIRMENICH & CIE

  公开号：WO2020239682A1

  公开（公告）日：2020-12-03

  The present invention concerns compound of formula (I) in the form of any one of its stereoisomers or as a mixture thereof, and wherein R1 represents a hydrogen atom, a C1-3 alkyl group or C2-3 alkenyl group; X represents an oxygen atom when R2 represents a C1-4 alkyl group or C2-4 alkenyl group or X represents a CH2-O group when R2 represents a C2-4 alkenyl group or a MeC=O group. The use as a perfuming ingredient of the invention's compound and the invention's compound as part of a perfuming composition or of a perfuming consumer product are also part of the present invention.

  本发明涉及式（I）的化合物，其为其立体异构体之一或其混合物的形式，其中R1代表氢原子、C1-3烷基或C2-3烯基；X代表氧原子，当R2代表C1-4烷基或C2-4烯基时，或X代表CH2-O基团，当R2代表C2-4烯基或MeC=O基团时。本发明的化合物作为香料成分的用途，以及本发明的化合物作为香料组合物或香料消费产品的一部分，也属于本发明的范围。
• .beta.,.gamma.-unsaturated nitriles, their preparation and their use as
  申请人：BASF Aktiengesellschaft

  公开号：US05075489A1

  公开（公告）日：1991-12-24

  Unsaturated nitriles of the general formula I ##STR1## where R is a branched or straight-chain alkyl radical of 4 to 10 carbon atoms or a phenyl ring which is substituted by alkyl of 1 to 4 carbon atoms, one or more alkoxy groups of 1 to 3 carbon atoms, preferably 1 or 2 methoxy groups, or alkylenedioxy, preferably methylenedioxy, and their preparation and their use as scents.

  通用公式I的不饱和腈，其中R是由4到10个碳原子组成的支链或直链烷基基团，或者是被1到4个碳原子的烷基、1到3个碳原子的一个或多个烷氧基（最好是1或2个甲氧基）或烷二氧基（最好是亚甲二氧基）取代的苯环，以及它们的制备和用作香料。
• Novel aliphatic aldehydes and their preparation
  申请人：BASF Aktiengesellschaft

  公开号：US04758548A1

  公开（公告）日：1988-07-19

  Aliphatic aldehydes of the general formula I ##STR1## where R.sup.1 is hydrogen or methyl, R.sup.2 is a straight-chain or branched alkyl radical of 1 to 4 carbon atoms and the two radicals X are each hydrogen or together form a further C--C bond, in particular 2,5,7,7-tetramethyloctanal, 2,4,5,7,7-pentamethyloctanal, 2-ethyl-5,7,7-trimethyloctanal and 2,5,7,7-tetramethyl-2-octen-1-al, are used in scent compositions and are prepared by a process in which an aldehyde of the general formula II ##STR2## is condensed with an aldehyde of the general formula III ##STR3## in the presence of an aldol condensation catalyst to give the substituted octenal of the general formula I, and, if required, the latter is partially hydrogenated or reduced to give the ocorresponding octanal of the formula I.

  通式为I的脂肪族醛类化合物，其中R^1为氢或甲基，R^2为1至4个碳原子的直链或支链烷基基团，两个基团X均为氢或共同形成进一步的C-C键，特别是2,5,7,7-四甲基辛醛，2,4,5,7,7-五甲基辛醛，2-乙基-5,7,7-三甲基辛醛和2,5,7,7-四甲基-2-辛烯-1-醛，用于香气组合物，并通过在醛类通式II和醛类通式III的存在下与醛缩合催化剂缩合，得到通式I的取代辛烯醛，必要时，后者部分加氢或还原以得到相应的辛醛。
• Method for the Production of Monofunctionalized Dialkylphosphinic Acids, Esters and Salts, and Use Thereof
  申请人：Hill Michael

  公开号：US20110251315A1

  公开（公告）日：2011-10-13

  The invention relates to a method for producing monofunctionalized dialkylphosphinic acids, esters, and salts, characterized in that a phosphinic acid source (I) is reacted with olefins (IV) in the presence of a catalyst A to obtain an alkylphosphonous acid, the salt or ester thereof, whereupon said alkylphosphonous acid, the salt or ester (II) thereof is reacted with compounds containing C═C, C═O, or C═N double bonds to obtain compounds of type (III), wherein R 1 , R 2 , R 3 , R 4 , R 5 , R 6 are identical or different from each other and independently represent, inter alia, H, C 1 -C 18 -alkyl, C 6 -C 18 -aryl, C 6 -C 18 -aralkyl, X represents, inter alia, H, C 1 -C 18 -alkyl, C 6 -C 18 -aryl, and/or Mg, Ca, Al, Sb, Sn, Ge, Ti, Fe, Zr, Zn, Ce, Bi, Sr, Mn, Cu, Ni, Li, Na, K, H, and wherein A represents OH, NH 2 , NHR, NR 2 , or O—CO—R 8 , and W represents a mineral acid, carboxylic acid, Lewis acid, or organic acid, wherein n is a whole or a fractional number from 0 to 4, and catalyst A represents transition metals and/or transition metal compounds and/or catalyst systems composed of a transition metal and/or a transition metal compound and at least one ligand. The use of said dialkylphosphonic acids, esters, and salts is also disclosed.

  本发明涉及一种生产单官能团二烷基膦酸、酯和盐的方法，其特征在于在催化剂A的存在下，将膦酸源（I）与烯烃（IV）反应，得到烷基膦酸、盐或酯，然后将所述烷基膦酸、盐或酯（II）与含有C═C、C═O或C═N双键的化合物反应，得到类型为（III）的化合物，其中R1、R2、R3、R4、R5、R6相同或不同，独立地代表H、C1-C18-烷基、C6-C18-芳基、C6-C18-芳基烷基，X代表H、C1-C18-烷基、C6-C18-芳基和/或Mg、Ca、Al、Sb、Sn、Ge、Ti、Fe、Zr、Zn、Ce、Bi、Sr、Mn、Cu、Ni、Li、Na、K、H，其中A代表OH、NH2、NHR、NR2或O—CO—R8，W代表矿酸、羧酸、路易斯酸或有机酸，n是从0到4的整数或分数，催化剂A代表过渡金属和/或过渡金属化合物和/或由过渡金属和/或过渡金属化合物和至少一个配体组成的催化剂体系。还公开了所述二烷基膦酸、酯和盐的用途。