2,2-dimethyl-4-oxo-heptanoic acid | 103263-65-6

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 酮酸及其衍生物
• 英文名称: 2,2-dimethyl-4-oxo-heptanoic acid
• 英文别名: 2,2-Dimethyl-4-oxo-heptansaeure；2,2-Dimethyl-4-oxoheptanoic acid
• CAS: 103263-65-6
• 化学式: C₉H₁₆O₃
• 分子量: 172.224
• InChiKey: NPWUODLESMGBRW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  12
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  54.4
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2,2-dimethyl-4-oxo-heptanoic acid 在 甲醇 、 镍 作用下， 175.0 ℃ 、9.81 MPa 条件下， 生成 3,3-dimethyl-5-propyl-dihydro-furan-2-one
  参考文献：
  名称：

  803.类胡萝卜素和相关化合物。第六部分 一些共轭多烯二酮及其与辣椒红素的比较

  摘要：

  DOI：

  10.1039/jr9580003972
• 作为产物：
  描述：

  2,2-dimethyl-4-oxo-heptanoic acid methyl ester 在 氢氧化钾 作用下， 生成 2,2-dimethyl-4-oxo-heptanoic acid
  参考文献：
  名称：

  803.类胡萝卜素和相关化合物。第六部分 一些共轭多烯二酮及其与辣椒红素的比较

  摘要：

  DOI：

  10.1039/jr9580003972

文献信息

• US4800231A
  申请人：——

  公开号：US4800231A

  公开（公告）日：1989-01-24
• [EN] A METHOD FOR CONVERTING DIHYDROTAGETONE, A BIFUNCTIONAL ACYCLIC MONOTERPENE KETONE INTO 5-ISOBUTYL-3-METHYL-4,5-DIHYDRO-2(3H)-FURANONE AS A ANALOGUE OF NATURAL WHISKY LACTONE AND COCONUT ALDEHYDE<br/>[FR] PROCEDE POUR CONVERTIR DE LA DIHYDROTAGETONE, UNE CETONE DE MONOTERPENE ACYCLIQUE BIFONCTIONNELLE EN 5-ISOBUTYL-3-METHYL-4,5-DIHYDRO-2(3H)-FURANONE EN TANT QU'ANALOGUE DE LACTONE DE WHISKY NATURELLE ET D'ALDEHYDE DE NOIX DE COCO
  申请人：COUNCIL SCIENT IND RES

  公开号：WO2002079180A1

  公开（公告）日：2002-10-10

  A natural inexpensive acyclic monoterpene ketone (dihydrotagetone) of formula (4), isolated from the oil of Tagetes sp., was smoothly oxidized with meta-periodate/potassium permanganate into 2,6-dimethyl-4-oxo-heptanoic acid of formula (3), the reduction of 3 with metal hydride such as sodium borohydride or lithium aluminium hydride provided 4-hydroxyacid of formula (2) which on without isolation undergone lactonisation in acidic medium furnished two chiral centered 5-isobutyl-3-methyl-4,5-dihydro-2(3H)-furanone of formula (1) as an analogue of whisky lactone 5-butyl-4-methyl-4,5-dihydro-2(3H)-furanone of formula (1a) responsible for high quality of alcoholic beverage (whisky, wine, brandy and scotch), in addition, coconut flavoured 5-butyl-4-methyl-4,5-dihydro-2(3H)-furanone of formula (1) is also as an analogue of coconut aldehyde (g-nonalactone, F.E.M.A. No. 2751) of formula (1b) which is responsible for flavouring a wide range of food stuffs including baked goods and confectionery.
• 803. Carotenoids and related compounds. Part VI. Some conjugated polyene diketones, and their comparison with capsorubin
  作者：C. K. Warren、B. C. L. Weedon

  DOI：10.1039/jr9580003972

  日期：——