4-(trans-4'-n-Propylcyclohexyl)-cyclohexanone | 82832-73-3

• 物质功能分类: 香精与香料 - 合成香料 - 酮类香料
• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 4-(trans-4'-n-Propylcyclohexyl)-cyclohexanone
• 英文别名: 4-(trans-4-n-propylcyclohexyl)cyclohexanone；4-(trans-4-propylcyclohexyl)cyclohexanone；trans-4'-n-propyl-1,1'-bicyclohexyl-4-one；trans-4'-propyl-[1,1'-bicyclohexyl]-4-one；4-(trans-4'-propylcyclohexyl)cyclohexanone；4-(trans-4-propylcyclohexyl)-cyclohexanone；4'-propylbicyclohexyl-4-one
• CAS: 82832-73-3
• 化学式: C₁₅H₂₆O
• 分子量: 222.371
• InChiKey: AKCZQKBKWXBJOF-JOCQHMNTSA-N

物化性质

• 熔点：
  27 °C
• 沸点：
  313.7±10.0 °C(Predicted)
• 密度：
  0.937±0.06 g/cm3(Predicted)
• 溶解度：
  溶于甲醇
• LogP：
  6 at 25℃ and pH6

计算性质

• 辛醇/水分配系数(LogP)：
  4.35
• 重原子数：
  16.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.93
• 拓扑面积：
  17.07
• 氢给体数：
  0.0
• 氢受体数：
  1.0

安全信息

• 海关编码：
  2914299000
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  应储存在室温、密封和干燥的环境中。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: trans-4’-Propylbi(cyclohexan)-4-one
Synonyms: 4-(trans-4’-propylcyclohexyl)cyclohexan-1-one

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: trans-4’-Propylbi(cyclohexan)-4-one
CAS number: 82832-73-3

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C15H26O
Molecular weight: 222.4

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

丙基双环己基酮主要用于液晶中间体的生产。

反应信息

• 作为反应物：
  描述：

  4-(trans-4'-n-Propylcyclohexyl)-cyclohexanone 在 Pt-oxide N-甲基吗啉 、 吡啶 、 chromium(VI) oxide 、 盐酸 、 叔丁基过氧化氢 、 sodium hydroxide 、 lithium aluminium tetrahydride 、 bis(acetylacetonate)oxovanadium 、 氨 、 氢气 、 双氧水 、 lithium 、 potassium carbonate 、 一水合肼 、 溶剂黄146 、 lithium iodide 作用下， 以 四氢呋喃 、 乙醚 、 乙醇 、 二氯甲烷 、 乙酸乙酯 、 N,N-二甲基甲酰胺 、 苯 为溶剂， 反应 100.5h， 生成 trans-4-propyl-trans-4''-hydroxy-octadecahydro-trans-p-terphenyl
  参考文献：
  名称：

  Sucrow, Wolfgang; Raedecker, Guenter, Chemische Berichte, 1988, vol. 121, p. 219 - 224

  摘要：

  DOI：
• 作为产物：
  描述：

  Trans-4-(Trans-4-Propylcyclohexyl)Cyclohexanol 在 sodium hypochlorite 、 阻聚剂701 作用下， 以 1,2-二氯乙烷 为溶剂， 反应 5.0h， 以98.2%的产率得到4-(trans-4'-n-Propylcyclohexyl)-cyclohexanone
  参考文献：
  名称：

  一种催化合成4-(反-4-烷基环己基)环己酮的方法

  摘要：

  本发明提出了一种催化合成4‑(反‑4‑烷基环己基)环己酮的方法，通过以反‑4‑烷基环己基苯酚作为原料，经催化加氢后得到反‑4‑(反‑4‑烷基环己基)环己醇，然后在哌啶氮氧自由基的催化作用下，由氧化剂氧化得到4‑(反‑4‑烷基环己基)环己酮。该合成方法中使用含取代基的哌啶氮氧自由基为催化剂，相比于TEMPO催化剂，不仅降低了生产成本，具有成本经济性，同时解决了TEMPO难分离、易污染的问题，适合实际的工业生产。

  公开号：

  CN112961030B

文献信息

• [EN] NOVEL GLP-1 RECEPTOR MODULATORS<br/>[FR] NOUVEAUX MODULATEURS DU RÉCEPTEUR GLP-1
  申请人：RECEPTOS INC

  公开号：WO2016015014A1

  公开（公告）日：2016-01-28

  Compounds are provided that modulate the glucagon-like peptide 1 (GLP-1) receptor, as well as methods of their synthesis, and methods of their therapeutic and/or prophylactic use. Such compounds can act as modulators or potentiators of GLP-1 receptor on their own, or with incretin peptides such as GLP-1(7-36), GLP-1(9-36), and oxyntomodulin, or with peptide-based therapies, such as exenatide and liraglutide, and have the following general structure (where "〰" represents either or both the R and S form of the compound): where A, B, C, R1, R2, R3, R4, R5, n, p and q are as defined herein.

  提供了一些化合物，这些化合物可以调节胰高血糖素样肽1（GLP-1）受体，以及它们的合成方法，以及它们的治疗和/或预防使用方法。这类化合物可以单独作为GLP-1受体的调节剂或增强剂，或者与肠促胰岛素肽（如GLP-1(7-36)、GLP-1(9-36)和oxyntomodulin）一起使用，或者与基于肽的治疗方法（如exenatide和liraglutide）一起使用，并且具有以下一般结构（其中"〰"代表化合物R和S形式的任一种或两种）：其中A、B、C、R1、R2、R3、R4、R5、n、p和q如本文所述定义。
• Liquid crystals based on hypervalent sulfur fluorides
  作者：Peer Kirsch、Jörg T. Binder、Enno Lork、Gerd-Volker Röschenthaler

  DOI：10.1016/j.jfluchem.2005.11.015

  日期：2006.5

  New liquid crystals with a pentafluorosulfanyl function as their polar terminal group were prepared and fully characterized. The synthetic key step was the triethyl borane-catalyzed addition of SF5Br to a suitable olefin precursor, followed by dehydrobromination. The most interesting characteristic of the new materials is their combination of high polarity (Δɛ) with very low birefringence (Δn), which

  制备并充分表征了具有五氟硫烷基官能团作为其极性末端基团的新液晶。合成关键步骤是将三乙基硼烷催化的SF 5 Br加至合适的烯烃前体中，然后进行脱氢溴化。新材料最有趣的特性是它们的高极性（Δwith）和极低的双折射（Δn）的组合，这对于移动应用的LCD尤为重要。
• A Novel Type of Liquid Crystals Based on Axially Fluorinated Cyclohexane Units
  作者：Peer Kirsch、Kazuaki Tarumi

  DOI：10.1002/(sici)1521-3773(19980302)37:4<484::aid-anie484>3.0.co;2-6

  日期：1998.3.2

  Decidedly higher clearing temperatures and often also broader mesophases are exhibited by axially fluorinated cyclohexane derivatives 1 and 2 relative to their nonfluorinated analogues. A convenient method for the multigram synthesis of 1 and 2, which represent a promising new type of liquid crystals with positive or negative dielectric anisotropy, is presented.

  相对于它们的非氟化类似物，轴向氟化的环己烷衍生物1和2表现出明显更高的清除温度，并且通常还具有更宽的中间相。提出了一种方便的方法，用于1和2的多重语法合成，代表了一种有希望的具有正或负介电各向异性的新型液晶。
• Trifluoromethylcyclohexane derivatives
  申请人：Merck Patent Gesellschaft mit beschrankter Haftung

  公开号：US05209868A1

  公开（公告）日：1993-05-11

  Disclosed are trifluoromethylcyclohexane derivatives of the formula I ##STR1## wherein R is an alkyl or alkenyl radical having up to 18 C atoms which is unsubstituted or substituted by CN or by at least one halogen, and in which one or more non-adjacent CH.sub.2 groups may be replaced by a radical selected from the group comprising --O--, --S--, --CO--, --O--CO--, --CO--O-- and --C.tbd.C--, A.sup.1 and A.sup.2 are each, independently of one another, a) a 1,4-phenylene radical, in which one or two CH groups may be replaced by N, b) a 1,4-cyclohexylene radical, in which one or two non-adjacent CH.sub.2 groups may be replaced by --O-- or --S--, c) a 1,4-cyclohexenylene, piperidine-1,4-diyl, 1,4-bicyclo[2,2,2]-octylene or naphthalene-2,6-diyl radical, it being possible for the radicals a) and b) to be monosubstituted or polysubstituted by halogen atoms or cyano and/or methyl groups, ##STR2## Z.sup.1 and Z.sup.2 are each, independently of one another, --CO--O--, --O--CH--, --CH.sub.2 CH.sub.2 --, --CH(CN)--CH.sub.2 --, --CH.sub.2 --CH(CN)--, --CH.dbd.CH--, --OCH .sub.2 --, --CH.sub.2 O--, --CH.dbd.N--, --N.dbd.CH--, --NO.dbd.N--, --N.dbd.NO--, --N.dbd.N-- or a single bond, and o is 0, 1 or 2. These compounds can be used as components of liquid-crystalline media for electrooptical display elements, in particular for matrix liquid-crystal displays.

  本发明涉及一种具有以下结构的三氟甲基环己烷衍生物 ##STR1## 其中R是一个烷基或烯基基团，含有多达18个碳原子，未取代或通过CN或至少一个卤素取代，其中一个或多个不相邻的CH.sub.2基团可以被选自包括--O--、--S--、--CO--、--O--CO--、--CO--O--和--C.tbd.C--的基团替代；A.sup.1和A.sup.2各自独立地是a) 1,4-苯基基团，其中一个或两个CH基团可以被N取代，b) 1,4-环己基基团，其中一个或两个不相邻的CH.sub.2基团可以被--O--或--S--取代，c) 1,4-环己烯基、哌啶-1,4-二基、1,4-双环[2,2,2]-辛基或萘-2,6-二基基团，基团a)和b)可以通过卤素原子或氰基和/或甲基基团单取代或多取代；##STR2## Z.sup.1和Z.sup.2各自独立地是--CO--O--、--O--CH--、--CH.sub.2 CH.sub.2 --、--CH(CN)--CH.sub.2 --、--CH.sub.2 --CH(CN)--、--CH.dbd.CH--、--OCH .sub.2 --、--CH.sub.2 O--、--CH.dbd.N--、--N.dbd.CH--、--NO.dbd.N--、--N.dbd.NO--、--N.dbd.N--或单键，o为0、1或2。这些化合物可用作液晶介质的组分，特别适用于电光显示元件，尤其是矩阵型液晶显示器。
• New high temperature liquid-crystalline substances consisting of 4 or 5
  申请人：Chisso Corporation

  公开号：US04477369A1

  公开（公告）日：1984-10-16

  Liquid-crystalline compounds which exhibit a liquid crystalline phase within a broader temperature range and also have a high transparent point and yet a low viscosity, and liquid-crystalline compositions containing at least one kind of the above compounds are provided, which compounds are high temperature liquid-crystalline substances consisting of 4 or 5 six-member-rings, expressed by the general formula ##STR1## wherein R and R' each represent hydrogen atom or an alkyl group or an alkoxy group, each having 1 to 10 carbon atoms; ##STR2## and n represents 0 or 1.

  提供了在更广温度范围内表现出液晶相并且具有高透明点但低粘度的液晶化合物，以及含有至少一种上述化合物的液晶组合物，这些化合物是由4或5个六元环组成的高温液晶物质，其通式表示为 其中R和R'分别代表氢原子或碳原子数为1到10的烷基或烷氧基；和n表示0或1。