3-(1-Ethyl-2-oxo-pentylsulfanyl)-2,6-dimethyl-heptan-4-one | 64610-12-4

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 硫代羧酸及其衍生物
• 英文名称: 3-(1-Ethyl-2-oxo-pentylsulfanyl)-2,6-dimethyl-heptan-4-one
• 英文别名: (1,3-Diethylacetonyl)(1,3-diisopropylacetonyl)sulfide；2,6-dimethyl-3-(4-oxoheptan-3-ylsulfanyl)heptan-4-one
• CAS: 64610-12-4
• 化学式: C₁₆H₃₀O₂S
• 分子量: 286.479
• InChiKey: WPMQQFPVAVLRGM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  19
• 可旋转键数：
  10
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  59.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  水 、 sodium methylate 、 3-mercapto-2,6-dimethyl-heptan-4-one 、 3-氯庚烷-4-酮 在 氮 、 水 、 three 、 二氯甲烷 、 one 、 Sodium sulfate-III 作用下， 以 甲醇 为溶剂， 反应 5.03h， 以GLC analysis (8 feet × 1/4inch SE-30 column), NMR, IR and mass spectral analyses of GLC isolated material的产率得到3-(1-Ethyl-2-oxo-pentylsulfanyl)-2,6-dimethyl-heptan-4-one
  参考文献：
  名称：

  Uses of .alpha.-oxy(oxo) sulfides and ethers in foodstuffs and flavors

  摘要：

  本发明描述了用于食品香精和作为至少一种.alpha.-氧(氧)磺醚和醚的食品成分香气和味道增强材料的过程和组合物，其具有以下结构：##STR1## 其中X是以下之一：##STR2## Z是硫或氧中的一种；当R.sub.1和R.sub.2分别取时，R.sub.1是氢或甲基，R.sub.2是甲基；当R.sub.1和R.sub.2一起取时，R.sub.1和R.sub.2形成苯基；而Y是C.sub.1-C.sub.4烷基、C.sub.3或C.sub.4烯基、乙酰基、甲氧羰基甲基、或1,3-二乙基丙酮基之一。我们发明的化合物对于增强浆果香味、类似谷物的香味、坚果香味、西兰花香味、洋葱香味、柑橘香味（包括橙花、佛手柑、酸橙）、茉莉花香味、葡萄柚香味、康科德葡萄香味、黑加仑果香味、牛奶焦糖香味（例如牛奶糖味）、蔬菜香味、黄瓜香味、芹菜香味和香料香味的味道和香气细微差别非常有用。

  公开号：

  US04053654A1

文献信息

• .alpha.-Oxy(oxo) sulfides and ethers
  申请人：International Flavors & Fragrances Inc.

  公开号：US04045491A1

  公开（公告）日：1977-08-30

  Described are .alpha.-oxy(oxo) sulfides and ethers having the generic structure: ##STR1## wherein X is one of: ##STR2## Z is one of sulfur or oxygen; when R.sub.1 and R.sub.2 are taken separately, R.sub.1 is hydrogen or methyl, and R.sub.2 is methyl; and when R.sub.1 and R.sub.2 are taken together, R.sub.1 and R.sub.2 form phenyl moieties; and Y is one of C.sub.1 -C.sub.4 alkyl, C.sub.3 or C.sub.4 alkenyl, acetyl, methoxycarbonylmethyl, or 1,3-diethylacetonyl. Addition of one or more .alpha.-oxy(oxo) sulfides and ethers to foodstuff flavorings or foodstuffs is indicated to produce the following aroma and flavor characteristics, in the alternative or taken together: Aroma Green/spicey, Sweet, Fruity, Fresh/fruity, Gooseberry, Concord grape, Grape, Almond, Nutty, Cereal-like, Lachrymatory onion-like, Oniony, Green onion-like, Leek, Broccoli-like, Grapefruit, Celery stalk-like, Floral, Rosey, Woody, Blackcurrant, Buchu leaf oil-like, Citronellal-like, Neroli-like, Bergamot-like, Violet leaves-like, Jasmin-like, Melony, Cucumber-like, Green, Vegetable, Sweet/floral. Flavor Spicey, Sweet, Fruity, Milk caramel-like (dulce de leche-like), Gooseberry, Broccoli-like, Nutty, Cereal-like, Oniony, Grape, Concord grape, Citrusy, Grapefruit-like, Green fruit-like, Mandarin-like, Petitgrain-like, Blackcurrant, Minty, Astringent, Coriander-like, Green, Piney, Citronellal-like, Violet leaves-like, Melony, Green fruit-like, Cucumber, Green, Floral, Floral/green, Vegetable, Garlic With lasting mouthfeel and with, in many cases, an oniony aftertaste. The compounds of our invention are useful in augmenting or enhancing the flavor and aroma nuances of berry flavors, cereal-like flavors, nut flavors, broccoli flavors, onion flavors, citrus flavors (including neroli, bergamot, lime), jasmin flavors, grapefruit flavors, concord grape flavors, blackcurrant flavors, milk caramel flavors (e.g., dulce de leche-like flavors), vegetable flavors, cucumber flavors, celery flavors and spice flavors. Addition of a number of these .alpha.-oxy(oxo) sulfides and ethers in perfumes, colognes or perfumed articles imparts thereto sweet, green, floral, herbal, vegetative, basil-like, minty, melony, grapefruit, fruity and alliaceous aromas with yara, neroli and/or verdima-like nuances.

  本文描述了具有通用结构的α-氧（酮）硫醚和醚：##STR1## 其中X是以下之一：##STR2## Z是硫或氧中的一个；当R1和R2分别取时，R1是氢或甲基，R2是甲基；当R1和R2一起取时，R1和R2形成苯基；Y是以下之一：C1-C4烷基，C3或C4烯基，乙酰基，甲氧羰基甲基，或1,3-二乙基乙酰基。将一个或多个α-氧（酮）硫醚和醚添加到食品调味料或食品中，可以产生以下香气和味道特征，或者在一起使用：香气绿色/辛辣，甜，果味，新鲜/果味，醋栗，康科德葡萄，葡萄，杏仁，坚果，像谷类的，像洋葱的，洋葱的，像青葱的，像大葱的，芹菜茎状，花香，玫瑰香，木质，黑加仑，布丁叶油状，柠檬香，橙花香，柠檬酸柠檬酸盐香，紫罗兰叶香，茉莉香，瓜味，黄瓜味，绿色，蔬菜味，甜/花香。味道辛辣，甜，果味，奶糖味（类似于牛奶糖），醋栗，像西兰花的，坚果，像谷类的，像洋葱的，葡萄，康科德葡萄，柑橘味，类似于葡萄柚，绿色水果味，类似于柑橘，类似于小苦橙，黑加仑，薄荷味，收敛剂，类似于香菜，绿色，松树味，类似于柠檬香，紫罗兰叶香，瓜味，绿色水果味，黄瓜，绿色，花香，花香/绿色，蔬菜味，大蒜味，带有持久的口感，在许多情况下，有洋葱后味。我们发明的化合物在增强或增强浆果味，像谷类的味，坚果味，西兰花味，洋葱味，柑橘味（包括橙花，佛手柑，酸橙），茉莉味，葡萄柚味，康科德葡萄味，黑加仑味，牛奶焦糖味（例如，类似于牛奶糖味），蔬菜味，黄瓜味，芹菜味和香料味方面非常有用。在香水，古龙水或带香味的物品中添加多种α-氧（酮）硫醚和醚，可以赋予其甜美，绿色，花香，草药，植物，罗勒味，薄荷味，瓜味，葡萄柚味，果味和大蒜味，带有yara，橙花和/或verdima-like的细微差别。
• Flavoring with 3-propylthio-4-heptanol
  申请人：International Flavors & Fragrances Inc.

  公开号：US04097615A1

  公开（公告）日：1978-06-27

  Processes and compositions are described for the use in foodstuff flavors and as foodstuff aroma and taste augmenting and enhancing materials of 3-propylthio-4-heptanol having the structure: ##STR1##

  描述了用于食品香味和作为食品香味和口感增强材料的3-丙基硫基-4-庚醇的工艺和组合物，其结构式为：##STR1##
• Alpha-oxy(oxo)sulfides and ethers
  申请人：International Flavors & Fragrances Inc.

  公开号：US04097532A1

  公开（公告）日：1978-06-27

  Described are .alpha.-oxy(oxo) sulfides and ethers having the generic structure: ##STR1## wherein X is one of: ##STR2## Z is one of sulfur or oxygen; when R.sub.1 and R.sub.2 are taken separately, R.sub.1 is hydrogen or methyl, and R.sub.2 is methyl; and when R.sub.1 and R.sub.2 are taken together, R.sub.1 and R.sub.2 form phenyl moieties; and Y is one of C.sub.1 -C.sub.4 alkyl, C.sub.3 or C.sub.4 alkenyl, acetyl, methoxycarbonylmethyl, or 1,3-diethylacetonyl. Addition of one or more .alpha.-oxy(oxo) sulfides and ethers to foodstuff flavorings or foodstuffs is indicated to produce the following aroma and flavor characteristics, in the alternative or taken together: Aroma Green/spicey, Sweet, Fruity, Fresh/fruity, Gooseberry, Concord grape, Grape, Almond, Nutty, Cereal-like, Lachrymatory onion-like, Oniony, Green onion-like, Leek, Broccoli-like, Grapefruit, Celery stalk-like, Floral, Rosey, Woody, Blackcurrant, Buchu leaf oil-like, Citronellal-like, Neroli-like, Bergamot-like, Violet leaves-like, Jasmin-like, Melony, Cucumber-like, Green, Vegetable, Sweet/floral. Flavor Spicey, Sweet, Fruity, Milk caramel-like (dulce de leche-like), Gooseberry, Broccoli-like, Nutty, Cereal-like, Oniony, Grape, Concord grape, Citrusy, Grapefruit-like, Green fruit-like, Mandarin-like, Petitgrain-like, Blackcurrant, Minty, Astringent, Coriander-like, Green, Piney, Citronellal-like, Violet leaves-like, Melony, Green fruit-like, Cucumber, Green, Floral, Floral/green, Vegetable, Garlic. with lasting mouthfeel and with, in many cases, an oniony after-taste. The compounds of our invention are useful in augmenting or enhancing the flavor and aroma nuances of berry flavors, cereal-like flavors, nut flavors, broccoli flavors, onion flavors, citrus flavors (including neroli, bergamot, lime), jasmin flavors, grapefruit flavors, concord grape flavors, blackcurrant flavors, milk caramel flavors (e.g., dulce de leche-like flavors), vegetable flavors, cucumber flavors, celery flavors and spice flavors. Addition of a number of these .alpha.-oxy(oxo)sulfides and ethers in perfumes, colognes or perfumed articles imparts thereto sweet, green, floral, herbal, vegetative, basil-like, minty, melony, grapefruit, fruity and alliaceous aromas with yara, neroli and/or verdima-like nuances.

  本文描述了具有通用结构的α-氧（酮）磺酸酯和醚：##STR1##其中X是以下之一：##STR2##Z是硫或氧中的一种；当R1和R2单独取时，R1是氢或甲基，R2是甲基；当R1和R2一起取时，R1和R2形成苯基团；Y是以下之一：C1-C4烷基，C3或C4烯基，乙酰基，甲氧基羰基甲基或1,3-二乙基乙酰基。将一个或多个α-氧（酮）磺酸酯和醚添加到食品调味料或食品中，可以产生以下香气和味道特征，可以单独或一起使用：香气绿色/辛辣，甜，果味，新鲜/果味，醋栗，康科德葡萄，葡萄，杏仁，坚果，类谷物，辣眼睛的洋葱味，洋葱味，洋葱味，韭菜，西兰花味，西柚，芹菜茎味，花香，玫瑰香，木质香，黑加仑果，布楚叶油味，香茅醛味，橙花味，柠檬醛味，紫罗兰叶味，茉莉花味，瓜味，黄瓜味，绿色，蔬菜味，甜/花香。味道辛辣，甜，果味，牛奶焦糖味（类似甜牛奶糖），醋栗，西兰花味，坚果，类谷物，洋葱味，葡萄，康科德葡萄，柑橘味，类似西柚的味道，绿色水果味，类似柑橘的味道，小苦味，类似香菜的味道，绿色，松树味，香茅醛味，紫罗兰叶味，瓜味，绿色水果味，黄瓜味，绿色，花香，花香/绿色，蔬菜味，大蒜味。这些化合物可用于增强浆果味，类谷物味，坚果味，西兰花味，洋葱味，柑橘味（包括橙花，柠檬，柠檬），茉莉花味，西柚味，康科德葡萄味，黑加仑果味，牛奶焦糖味（例如，类似甜牛奶糖味），蔬菜味，黄瓜味，芹菜味和香料味的味道和香气细微差别。在香水，古龙水或带香气的物品中添加许多这些α-氧（酮）磺酸酯和醚，可赋予其甜美，绿色，花香，草本，植物，罗勒味，薄荷味，瓜味，西柚味，果味和大蒜味，带有yara，橙花和/或verdima-like的细微差别。
• Process for preparing .alpha.-oxy(oxo)sulfides and ethers
  申请人：International Flavors & Fragrances Inc.

  公开号：US04107197A1

  公开（公告）日：1978-08-15

  Described are .alpha.-oxy(oxo) sulfides and ethers having the generic structure: ##STR1## wherein X is one of: ##STR2## Z is one of sulfur or oxygen; when R.sub.1 and R.sub.2 are taken separately, R.sub.1 is hydrogen or methyl, and R.sub.2 is methyl; and when R.sub.1 and R.sub.2 are taken together, R.sub.1 and R.sub.2 form phenyl moieties; and Y is one of C.sub.1 -C.sub.4 alkyl, C.sub.3 or C.sub.4 alkenyl, acetyl, methoxycarbonylmethyl, or 1,3-diethylacetonyl. Addition of one or more .alpha.-oxy(oxo) sulfides and ethers to foodstuff flavorings or foodstuffs is indicated to produce the following aroma and flavor characteristics, in the alternative or taken together: Aroma Green/spicey, Sweet, Fruity, Fresh/fruity, Gooseberry, Concord grape, Grape, Almond, Nutty, Cereal-like, Lachrymatory onion-like, Oniony, Green onion-like, Leek, Broccoli-like, Grapefruit, Celery stalk-like, Floral, Rosey, Woody, Blackcurrant, Buchu leaf oil-like, Citronellal-like, Neroli-like, Bergamot-like, Violet leaves-like, Jasmin-like, Melony, Cucumber-like, Green, Vegetable, Sweet/floral. Flavor Spicey, Sweet, Fruity, Milk caramel-like (dulce de leche-like), Gooseberry, Broccoli-like, Nutty, Cereal-like, Oniony, Grape, Concord grape, Citrusy, Grapefruit-like, Green fruit-like, Mandarin-like, Petitgrain-like, Blackcurrant, Minty, Astringent, Coriander-like, Green, Piney, Citronellal-like, Violet leaves-like, Melony, Green fruit-like, Cucumber, Green, Floral, Floral/green, Vegetable, Garlic. With lasting mouthfeel and with, in many cases, an oniony aftertaste. The compounds of our invention are useful in augmenting or enhancing the flavor and aroma nuances of berry flavors, cereal-like flavors, nut flavors, broccoli flavors, onion flavors, citrus flavors (including neroli, bergamot, lime), jasmin flavors, grapefruit flavors, concord grape flavors, blackcurrant flavors, milk caramel flavors (e.g., dulce de leche-like flavors), vegetable flavors, cucumber flavors, celery flavors and spice flavors. Addition of a number of these .alpha.-oxy(oxo)sulfides and ethers -- in perfumes, colognes or perfumed articles imparts thereto sweet, green, floral, herbal, vegetative, basil-like, minty, melony, grapefruit, fruity and alliaceous aromas with yara, neroli and/or verdima-like nuances.

  本文描述了具有以下通用结构的α-氧（酮）磺酸酯和醚：其中X是以下之一：Z是硫或氧之一；当R1和R2分别取时，R1是氢或甲基，R2是甲基；当R1和R2一起取时，R1和R2形成苯基；Y是C1-C4烷基，C3或C4烯基，乙酰基，甲氧羰基甲基，或1,3-二乙基乙酰基。添加一个或多个α-氧（酮）磺酸酯和醚到食品调味料或食品中，可以产生以下香气和味道特征，可供选择或一起使用：香气绿色/辛辣，甜，果味，新鲜/果味，醋栗，康科德葡萄，葡萄，杏仁，坚果，类似谷类，辣眼泪洋葱味，洋葱味，类似青葱味，韭菜，类似西兰花，葡萄柚，芹菜茎状，花香，玫瑰香，木质，黑加仑，布丘叶油，柠檬醛，橙花，柠檬草，紫罗兰叶，茉莉花，瓜类，类似黄瓜，绿色，蔬菜，甜/花香。味道辛辣，甜，果味，牛奶焦糖味（类似奶油糖味），醋栗，类似西兰花，坚果，类似谷类，洋葱味，葡萄，康科德葡萄，柑橘味，类似葡萄柚，绿色水果味，类似柑橘，类似黑加仑，薄荷味，收敛性，类似香菜，绿色，松树味，柠檬醛，紫罗兰叶，瓜类，类似绿色水果，黄瓜，绿色，花香，花香/绿色，蔬菜，大蒜。在许多情况下，具有持久的口感和洋葱后味。我们发明的化合物对增强浆果味，类似谷类味，坚果味，西兰花味，洋葱味，柑橘味（包括橙花，佛手柑，青柠），茉莉花味，葡萄柚味，康科德葡萄味，黑加仑味，牛奶焦糖味（例如，奶油糖味），蔬菜味，黄瓜味，芹菜味和香料味有用。在香水，古龙水或香水制品中添加多个α-氧（酮）磺酸酯和醚，可以赋予其甜美，绿色，花香，草本，植物，罗勒味，薄荷味，瓜类，葡萄柚，果味和大蒜味，带有yara，佛手柑和/或verdima类似的细微差别。
• Tetrahydro-5-isopropyl-2-methyl-2-thiophene acetonitrile, organoleptic
  申请人：International Flavors & Fragrances Inc.

  公开号：US04883884A1

  公开（公告）日：1989-11-28

  Described is the tetrahydro-5-isopropyl-2-methyl-thiophene acetonitrile of our invention having the structure: ##STR1## and organoleptic uses thereof in augmenting or enhancing the aroma or taste of perfume compositions, colognes, perfumed articles, foodstuffs and chewing gums.

  本发明描述了四氢-5-异丙基-2-甲基-噻吩乙腈，其结构式为：##STR1##以及其在增强香水、古龙水、香味物品、食品和口香糖的香气或味道方面的有机感官用途。