2-(2-甲基-1-氧代丙烷)环己酮 | 39207-65-3

• 物质功能分类: 化学试剂 - 有机试剂 - 脂肪酮(含烯醇)
• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 2-(2-甲基-1-氧代丙烷)环己酮
• 中文别名: 2-异丁酰基环己酮；2-异丁酰环己酮
• 英文名称: 2-isobutyrylcyclohexanone
• 英文别名: 2-isobutyrylcyclohexan-1-one；2-(2-methylpropanoyl)cyclohexanone；2-(2-methylpropanoyl)cyclohexan-1-one；2-(2-methyl-1-oxopropyl)cyclohexanone
• CAS: 39207-65-3
• 化学式: C₁₀H₁₆O₂
• 分子量: 168.236
• InChiKey: PFOYYSGBGILOQZ-UHFFFAOYSA-N

物化性质

• 熔点：
  38°C
• 沸点：
  266℃
• 密度：
  1.0076 g/mL at 25 °C
• 闪点：
  104 °C
• 溶解度：
  可溶于氯仿、甲醇（少许）
• 稳定性/保质期：
  遵照规定使用和储存，则不会分解。

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  34.1
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xn
• 安全说明：
  S26
• 危险类别码：
  R22
• WGK Germany：
  3
• 海关编码：
  2914299000
• 危险标志：
  GHS07
• 危险性描述：
  H302,H319
• 危险性防范说明：
  P305 + P351 + P338

SDS

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Section 1: Product Identification
Chemical Name: 2-Isobutyrylcyclohexanone, 96% (~96% enol form)
CAS Registry Number: 39207-65-3
Formula: C10H16O2
EINECS Number: none
Chemical Family: organic compound
Synonym: none

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Section 2: Composition and Information on Ingredients
Ingredient CAS Number Percent ACGIH (TWA) OSHA (PEL)
Title compound 39207-65-3 100% no data no data

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Section 3: Hazards Identification
Emergency Overview: Irritating to skin, eyes and respiratory tract.
Primary Routes of Exposure: Ingestion, inhalation
Eye Contact: Causes slight to mild irritation of the eyes.
Skin Contact: Causes slight to mild irritation of the skin.
Inhalation: Irritating to the nose, mucous membranes and respiratory tract.
Ingestion: No information available on the physiological effects of ingestion. May be harmful if swallowed.
Acute Health Affects: Irritating to skin, eyes and respiratory tract.
Chronic Health Affects: No information on long-term chronic effects.
NTP: No
IARC: No
OSHA: No

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SECTION 4: First Aid Measures
Immediately flush the eyes with copious amounts of water for at least 10-15 minutes. A victim may need
Eye Exposure:
assistance in keeping their eye lids open. Get immediate medical attention.
Wash the affected area with water. Remove contaminated clothes if necessary. Seek medical assistance if
Skin Exposure:
irritation persists.
Remove the victim to fresh air. Closely monitor the victim for signs of respiratory problems, such as difficulty
Inhalation:
in breathing, coughing, wheezing, or pain. In such cases seek immediate medical assistance.
Seek medical attention immediately. Keep the victim calm. Give the victim water (only if conscious). Induce
Ingestion:
vomiting only if directed by medical personnel.

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SECTION 5: Fire Fighting Measures
Flash Point: 219.2°F
Autoignition Temperature: no data
Explosion Limits: no data
Extinguishing Medium: carbon dioxide, dry powder or foam
If this product is involved in a fire, fire fighters should be equipped with a NIOSH approved positive pressure
Special Fire Fighting Procedures:
self-contained breathing apparatus and full protective clothing.
Hazardous Combustion and If involved in a fire this material may emit irritating fumes.
Decomposion Products:
Unusual Fire or Explosion Hazards: No unusual fire or explosion hazards.

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SECTION 6: Accidental Release Measures
Spill and Leak Procedures: Small spills can be mixed with vermiculite or sodium carbonate and swept up.

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SECTION 7: Handling and Storage
Handling and Storage: Store in a tightly sealed container. Keep in a cool, dry, well ventilated place.

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SECTION 8: Exposure Controls and Personal Protection
Eye Protection: Always wear approved safety glasses when handling a chemical substance in the laboratory.
Skin Protection: Wear protective clothing and gloves.
Ventilation: Handle the material in an efficient fume hood.
If ventilation is not available a respirator should be worn. The use of respirators requires a Respirator
Respirator:
Protection Program to be in compliance with 29 CFR 1910.134.
Ventilation: Handle the material in an efficient fume hood.
Additional Protection: No additional protection required.

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SECTION 9: Physical and Chemical Properties
Color and Form: colorless liquid
Molecular Weight: 168.23
Melting Point: 38°
Boiling Point: no data
Vapor Pressure: no data
Specific Gravity: no data
Odor: not determined
Solubility in Water: insoluble

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SECTION 10: Stability and Reactivity
Stability: air and moisture stable
Hazardous Polymerization: no hazardous polymerization
Conditions to Avoid: none
Incompatibility: oxidizing agents
Decomposition Products: carbon monoxide, carbon dioxide, organic fumes

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SECTION 11: Toxicological Information
RTECS Data: No information available in the RTECS files.
Carcinogenic Effects: no data
Mutagenic Effects: no data
Tetratogenic Effects: no data

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SECTION 12: Ecological Information
Ecological Information: No information available

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SECTION 13: Disposal Considerations
Disposal: Dispose of according to local, state and federal regulations.

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SECTION 14: Transportation
Shipping Name (CFR): Non-hazardous
Hazard Class (CFR): NA
Additional Hazard Class (CFR): NA
Packaging Group (CFR): NA
UN ID Number (CFR): NA
Shipping Name (IATA): Non-hazardous
Hazard Class (IATA): NA
Additional Hazard Class (IATA): NA
Packaging Group (IATA): NA
UN ID Number (IATA): NA

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SECTION 15: Regulatory Information
TSCA: Not listed in the TSCA inventory
SARA (Title 313): Title compound not listed
Second Ingredient: none

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SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

应用

2-(2-甲基-1-氧代丙烷)环己酮可作为医药合成中的中间体。它可通过异丁酰氯与环己酮或1-吗啉代环己烯为反应原料进行制备，主要用于实验室研发和化工生产过程。

制备

将5.25g（0.0492mol）的无水氯仿溶解异丁酰氯，加入到7.9g（0.0472mol）1-吗啉代环己烯与5.16g（0.606mol）三乙胺的35ml氯仿溶液中。在室温下搅拌超过30分钟。将形成的浆液继续在室温下搅拌过夜，随后加入25ml 20% HCl水溶液，并加热回流5小时。

冷却后除去水层，并确保pH值保持酸性。有机层用饱和NaHCO₃（2×20ml）和盐水（20ml）洗涤，再用硫酸镁干燥并浓缩至干，最终得到橙色油状的粗制2-(2-甲基-1-氧代丙烷)环己酮，产量为6.791g。

反应信息

• 作为反应物：
  描述：

  2-(2-甲基-1-氧代丙烷)环己酮 在 2,3-二氯-5,6-二氰基-1,4-苯醌 作用下， 以 1,4-二氧六环 、 乙醇 为溶剂， 反应 6.0h， 生成 2-苯基-3-丙-2-基吲唑
  参考文献：
  名称：

  Ylide vs. 1,4-cycloaddition in the interaction of an alkylidenecarbene with azoarenes and the formation of 2H-indazoles and tetrahydrotetrazoles

  摘要：

  DOI：

  10.1021/ja00332a045
• 作为产物：
  描述：

  2-[1-tert-Butylamino-2-methyl-prop-(Z)-ylidene]-cyclohexanone 在 盐酸 作用下， 反应 9.0h， 以81%的产率得到2-(2-甲基-1-氧代丙烷)环己酮
  参考文献：
  名称：

  Baudoux, Dominique; Fuks, Robert, Bulletin des Societes Chimiques Belges, 1984, vol. 93, # 11, p. 1009 - 1018

  摘要：

  DOI：
• 作为试剂：
  描述：

  1,3-二甲基-5-碘苯 、 4-氨基丁酸 在 copper(l) iodide 2-(2-甲基-1-氧代丙烷)环己酮 、 caesium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 6.0h， 以88%的产率得到5-(3,5-dimethyl-phenylamino)-pentanoic acid
  参考文献：
  名称：

  高选择性室温铜催化的 C−N 偶联反应

  摘要：

  通过使用环状 β-二酮作为支持配体，芳基碘化物与脂肪胺的铜催化偶联在室温下仅需 1 小时即可发生。这些高反应速率允许在室温下偶联范围广泛的芳基和杂芳基碘化物。该方法对许多反应性官能团具有高度耐受性，包括 -Br 和芳香族 -NH2 以及酚类和脂肪族 -OH。CuI-β-二酮催化剂对脂肪胺的高选择性代表了对基于钯的方法的有用补充。

  DOI：

  10.1021/ja063063b

文献信息

• [EN] FUSED 1,4-DIHYDRODIOXIN DERIVATIVES AS INHIBITORS OF HEAT SHOCK TRANSCRIPTION FACTOR 1<br/>[FR] DÉRIVÉS DE 1,4-DIHYDRODIOXINE FUSIONNÉS À UTILISER EN TANT QU'INHIBITEURS DE FACTEUR DE TRANSCRIPTION 1 DU CHOC THERMIQUE
  申请人：CANCER REC TECH LTD

  公开号：WO2015049535A1

  公开（公告）日：2015-04-09

  The present invention relates to compounds of formula I wherein A1, A2 R4 and Q are as defined herein. The compounds of the present invention are inhibitors of heat shock factor 1 (HSF1). In particular, the present invention relates to the use of these compounds as therapeutic agents for the treatment and/or prevention of proliferative diseases, such as cancer. The present invention also relates to processes for the preparation of these compounds, and to pharmaceutical compositions comprising them.

  本发明涉及式I的化合物，其中A1、A2、R4和Q如本文所定义。本发明的化合物是热休克因子1（HSF1）的抑制剂。具体来说，本发明涉及将这些化合物用作治疗和/或预防增殖性疾病，如癌症的治疗剂。本发明还涉及制备这些化合物的方法，以及包含它们的药物组合物。
• [EN] ERK INHIBITORS<br/>[FR] INHIBITEURS D'ERK
  申请人：MERCK SHARP & DOHME

  公开号：WO2016100050A1

  公开（公告）日：2016-06-23

  The present invention provides a compound of Formula (I) or the pharmaceutically acceptable salts, esters, and prodrugs thereof, which are ERK2 inhibitors. The invention also provides a pharmaceutical composition comprising an effective amount of at least one compound of Formula (I) and a pharmaceutically acceptable carrier. The invention also provides a pharmaceutical composition comprising an effective amount of at least one compound of Formula (I) and an effective amount of at least one other pharmaceutically active ingredient (such as, for example, a chemotherapeutic agent), and a pharmaceutically acceptable carrier.

  本发明提供了一种化合物(I)或其药学上可接受的盐、酯和前药，这些化合物是ERK2抑制剂。该发明还提供了一种包括至少一种化合物(I)和药学上可接受的载体的有效量的药物组合物。该发明还提供了一种包括至少一种化合物(I)的有效量和至少一种其他药学活性成分的有效量（例如，化疗药物等）以及药学上可接受的载体的药物组合物。
• [EN] MODULATORS OF NICOTINIC ACETYLCHOLINE RECEPTORS AND USES THEREOF<br/>[FR] MODULATEURS DES RÉCEPTEURS NICOTINIQUES DE L'ACÉTYLCHOLINE ET LEURS UTILISATIONS
  申请人：BIONOMICS LTD

  公开号：WO2018102885A1

  公开（公告）日：2018-06-14

  The present invention relates generally to chemical compounds and methods for their use and preparation in relation to the treatment of diseases, disorders or conditions which would benefit from the modulation of the alpha 7 nicotinic acetylcholine receptor (α7 nAChR). The invention thus also relates to the use of these compounds in methods of therapy and the manufacture of medicaments as well as compositions containing these compounds.

  本发明一般涉及化合物及其在治疗需要调节α7尼古丁乙酰胆碱受体（α7 nAChR）的疾病、紊乱或症状方面的使用和制备方法。因此，本发明还涉及这些化合物在治疗方法和药物制造以及含有这些化合物的组合物方面的使用。
• INHIBITORS OF INFLUENZA VIRUSES REPLICATION
  申请人：Charifson Paul S.

  公开号：US20120171245A1

  公开（公告）日：2012-07-05

  Methods of inhibiting the replication of influenza viruses in a biological sample or patient, of reducing the amount of influenza viruses in a biological sample or patient, and of treating influenza in a patient, comprises administering to said biological sample or patient an effective amount of a compound represented by Structural Formula (I): or a pharmaceutically acceptable salt thereof, wherein the values of Structural Formula (IA) are as described herein. A compound is represented by Structural Formula (IA) or a pharmaceutically acceptable salt thereof, wherein the values of Structural Formula (IA) are as described herein. A pharmaceutical composition comprises an effective amount of such a compound or pharmaceutically acceptable salt thereof, and a pharmaceutically acceptable carrier, adjuvant or vehicle.

  抑制生物样本或患者中流感病毒的复制、减少生物样本或患者中流感病毒量以及治疗患者流感的方法，包括向所述生物样本或患者施用有效量的由结构公式（I）表示的化合物： 或其药用可接受盐，其中结构公式（IA）的值如本文所述。由结构公式（IA）或其药用可接受盐表示的化合物，其中结构公式（IA）的值如本文所述。药物组合物包括有效量的上述化合物或其药用可接受盐，以及药用可接受载体、佐剂或车辆。
• ANTI-ANGIOGENIC COMPOUNDS
  申请人：Bradshaw Curt

  公开号：US20080166364A1

  公开（公告）日：2008-07-10

  The present invention provides AA targeting compounds which comprise AA targeting agent-linker conjugates which are linked to a combining site of an antibody. Various uses of the compounds are provided, including methods to treat disorders connected to abnormal angiogenesis.

  本发明提供了包括与抗体的结合位点连接的AA靶向剂-连接剂共轭物的AA靶向化合物。提供了化合物的各种用途，包括治疗与异常血管生成相关的疾病的方法。