5,5-二甲己烷2,4-二酮 | 7307-04-2

• 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: 5,5-二甲己烷2,4-二酮
• 中文别名: 5,5-二甲己烷-2,4-二酮；5,5-二甲基己烷-2,4-二酮
• 英文名称: acetylpinacolin
• 英文别名: 5,5-dimethylhexane-2,4-dione
• CAS: 7307-04-2
• 化学式: C₈H₁₄O₂
• 分子量: 142.198
• InChiKey: LCLCVVVHIPPHCG-UHFFFAOYSA-N

物化性质

• 熔点：
  105-106 °C
• 沸点：
  165 °C
• 密度：
  0.912 g/mL at 25 °C
• 闪点：
  57°C
• 稳定性/保质期：

  如果按照规格正确使用和储存，则不会发生分解。

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  10
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  34.1
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险等级：
  3
• 危险品标志：
  Xn
• 安全说明：
  S23,S24/25
• 危险类别码：
  R22,R10,R
• WGK Germany：
  3
• 海关编码：
  29141990
• 危险品运输编号：
  UN 1224
• 包装等级：
  III
• 储存条件：
  请将密封储存于阴凉干燥环境中。

SDS

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Section 1: Product Identification
Chemical Name: 2,2-Dimethyl-3,5-hexanedione, min. 97%
CAS Registry Number: 7307-04-2
Formula: (CH3)3CC(O)CH2C(O)CH3
EINECS Number: 230-760-0
Chemical Family: organic compound
Synonym: 5,5-dimethylhexane-2,4-dione

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Section 2: Composition and Information on Ingredients
Ingredient CAS Number Percent ACGIH (TWA) OSHA (PEL)
Title Compound 7307-04-2 100% no data no data

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Section 3: Hazards Identification
Emergency Overview: Irritating to skin, eyes and mucous membranes. May be harmful if swallowed.
Primary Routes of Exposure: Ingestion ,inhalation, skin, eyes
Eye Contact: Irritating to eyes. May cause redness and pain.
Skin Contact: Irritating to skin. May cause itching and redness.
Inhalation: Irritating to the nose, mucous membranes and respiratory tract.
Ingestion: No specific information is available on the physiological effects of ingestion.
Acute Health Affects: Irritating to skin, eyes, and mucous membranes.
Chronic Health Affects: No information available 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: not applicable
Autoignition Temperature: no data
Explosion Limits: no data
Extinguishing Medium: dry chemical, carbon dioxide, 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 release toxic and corrosive fumes.
Decomposion Products:
Unusual Fire or Explosion Hazards: No unusual fire or explosion hazards.

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SECTION 6: Accidental Release Measures
Small spills can be mixed with vermiculite, sodium carbonate or other suitable non combustible adsorbent and
Spill and Leak Procedures:
swept up.

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SECTION 7: Handling and Storage
Handling and Storage: Store the material in a tightly sealed container in a cool, dry 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 appropriate chemical resistant gloves and clothing.
Ventilation: If possible, 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: If possible, 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: 142.2
Melting Point: no data
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 and 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 federal, state, and local 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

反应信息

• 作为反应物：
  描述：

  5,5-二甲己烷2,4-二酮 在 臭氧 作用下， 生成 三甲基乙酸
  参考文献：
  名称：

  Weygand; Baumgaertel, Chemische Berichte, 1929, vol. 62, p. 579

  摘要：

  DOI：
• 作为产物：
  描述：

  在 对甲苯磺酸 作用下， 以 甲苯 为溶剂， 反应 3.0h， 生成 5,5-二甲己烷2,4-二酮
  参考文献：
  名称：

  Tarzia; Panzone; Leali, Farmaco, Edizione Scientifica, 1984, vol. 39, # 6, p. 538 - 558

  摘要：

  DOI：

文献信息

• 一种合成磺酰基酮酰胺的新方法
  申请人：盐城工学院

  公开号：CN111187184B

  公开（公告）日：2022-04-08

  本发明公开了一种合成磺酰基酮酰胺的新方法，其包括，加入1,3‑二羰基化合物、有机叠氮、催化剂和溶剂，通入CO反应；减压除溶剂；用淋洗剂柱层析即得磺酰基酮酰胺衍生物。本发明在合成磺酰基酮酰胺衍生物的过程中，以各种1,3‑二羰基化合物、CO以及磺酰叠氮为原料，利用有机叠氮代替不稳定的异氰酸酯，且反应底物范围大大增加，原料简单易得，反应条件温和，环境友好，且无需任何添加剂，产率较高。
• Direct Route to 1,3-Diketones by Palladium-Catalyzed Carbonylative Coupling of Aryl Halides with Acetylacetone
  作者：Signe Korsager、Dennis U. Nielsen、Rolf H. Taaning、Anders T. Lindhardt、Troels Skrydstrup

  DOI：10.1002/chem.201303872

  日期：2013.12.23

  Man up your magnesium! By employing a MgCl2/Et3N system, aryl diketones can be generated from the Pd‐catalyzed carbonylative α‐arylation of acetylacetone with aryl bromides (see scheme). The method is ideal for the introduction of carbon isotopes into more complex structures, since only stoichiometric amounts of carbon monoxide are employed.

  举起你的镁！通过使用MgCl 2 / Et 3 N系统，可以从Pd催化的乙酰丙酮与芳基溴的羰基化α-芳基化反应生成芳基二酮（请参见方案）。该方法非常适合将碳同位素引入更复杂的结构中，因为仅使用化学计量的一氧化碳。
• Palladium catalyzed addition of arylboronic acid or indole to nitriles: synthesis of aryl ketones
  作者：Tuluma Das、Amarnath Chakraborty、Amitabha Sarkar

  DOI：10.1016/j.tetlet.2014.11.009

  日期：2014.12

  Aryl ketones can be synthesized conveniently by a palladium catalyzed addition of arylboronic acid to nitriles in aqueous triflic acid. This catalytic system was extended to the addition of unprotected indoles to nitriles under a slightly modified condition to produce 3-acyl indoles in good yields.

  芳基酮可以通过在三氟甲磺酸水溶液中钯催化将芳基硼酸加成到腈中来方便地合成。该催化体系扩展到在稍加修饰的条件下向腈中加入未保护的吲哚，以高收率生产3-酰基吲哚。
• Pd-catalyzed amidation of 1,3-diketones with CO and azides <i>via</i> a nitrene intermediate
  作者：Zheng-Yang Gu、Jie Chen、Ji-Bao Xia

  DOI：10.1039/d0cc04565a

  日期：——

  carbon monoxide and organic azides. This reaction provides a step-economic approach to produce β-ketoamides from readily available compounds under mild ligand-, oxidant-, and base-free conditions. The mechanistic studies showed that the reaction occurred through an in situ generated isocyanate intermediate.

  使用一氧化碳和有机叠氮化物已开发出有效的钯催化1,3-二酮酰胺化反应。该反应提供了一种分步经济的方法，可在温和的无配体，无氧化剂和无碱条件下从易于获得的化合物生产β-酮酰胺。机理研究表明，该反应通过原位生成的异氰酸酯中间体发生。
• [EN] NEW CRTH2 ANTAGONISTS<br/>[FR] NOUVEAUX ANTAGONISTES DE CRTH2
  申请人：ALMIRALL SA

  公开号：WO2013010880A1

  公开（公告）日：2013-01-24

  The present invention relates to compounds of formula (I), to the process for preparing such compounds and to their use in the treatment of a pathological condition or disease susceptible to amelioration by CRTh2 antagonist activity.

  本发明涉及式(I)的化合物，以及制备这种化合物的方法，以及它们在治疗病理状况或疾病中的应用，这些病理状况或疾病容易通过CRTh2拮抗活性得到改善。

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