5-异丙基-1,3-环己二酮 | 18456-87-6

• 物质功能分类: 有机原料 - 酮类化合物
• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 5-异丙基-1,3-环己二酮
• 中文别名: 5-异丙基-1,3-环己二酮水合物
• 英文名称: 5-isopropyl-1,3-cyclohexanedione
• 英文别名: 5-isopropylcyclohexane-1,3-dione；5-(1-methylethyl)-1,3-cyclohexanedione；5-propan-2-ylcyclohexane-1,3-dione
• CAS: 18456-87-6
• 化学式: C₉H₁₄O₂
• 分子量: 154.209
• InChiKey: DUKZQEYDAFUJMK-UHFFFAOYSA-N

物化性质

• 熔点：
  63-65 °C (lit.)
• 沸点：
  259.1±23.0 °C(Predicted)
• 密度：
  1.017±0.06 g/cm3(Predicted)
• 稳定性/保质期：
  通常对水体是稍微有害的，不要将未稀释或大量产品接触地下水、水道或污水系统。未经政府许可，请勿将材料排入周围环境。

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  34.1
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2914299000
• WGK Germany：
  3
• 危险性防范说明：
  P261,P272,P280,P302+P352,P333+P313,P363,P501
• 危险性描述：
  H317
• 储存条件：
  常温下应密闭避光保存，并保持通风干燥。

SDS

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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : 5-Isopropyl-1,3-cyclohexanedione
CAS-No. : 18456-87-6

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Section 2. HAZARDS IDENTIFICATION
Classification of the substance or mixture
Not a hazardous substance or mixture according to Regulation (EC) No. 1272/2008.
This substance is not classified as dangerous according to Directive 67/548/EEC.
Label elements
Caution - substance not yet tested completely.
Other hazards - none

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Formula : C9H14O2
Molecular Weight : 154,21 g/mol

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Section 4. FIRST AID MEASURES
Description of first aid measures
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration.
In case of skin contact
Wash off with soap and plenty of water.
In case of eye contact
Flush eyes with water as a precaution.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water.
Most important symptoms and effects, both acute and delayed
Indication of any immediate medical attention and special treatment needed
no data available

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Section 5. FIREFIGHTING MEASURES
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
Carbon oxides
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
no data available

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Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, protective equipment and emergency procedures
Avoid dust formation. Avoid breathing vapors, mist or gas.
Environmental precautions
Do not let product enter drains.
Methods and materials for containment and cleaning up
Sweep up and shovel. Keep in suitable, closed containers for disposal.
Reference to other sections
For disposal see section 13.

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Section 7. HANDLING AND STORAGE
Precautions for safe handling
Provide appropriate exhaust ventilation at places where dust is formed.Normal measures for preventive fire
protection.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Specific end uses
no data available

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Section 8. EXPOSURE CONTROLS/PERSONAL PROTECTION
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
General industrial hygiene practice.
Personal protective equipment
Eye/face protection
Use equipment for eye protection tested and approved under appropriate government standards
such as NIOSH (US) or EN 166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Body Protection
Choose body protection in relation to its type, to the concentration and amount of dangerous
substances, and to the specific work-place., The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
Respiratory protection is not required. Where protection from nuisance levels of dusts are desired,
use type N95 (US) or type P1 (EN 143) dust masks. Use respirators and components tested and
approved under appropriate government standards such as NIOSH (US) or CEN (EU).

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Information on basic physical and chemical properties
a) Appearance Form: solid
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing Melting point/range: 63 - 65 °C
point
f) Initial boiling point and no data available
boiling range
g) Flash point no data available
h) Evaporation rate no data available
i) Flammability (solid, gas) no data available
j) Upper/lower no data available
flammability or
explosive limits
k) Vapour pressure no data available
l) Vapour density no data available
m) Relative density no data available
n) Water solubility no data available
o) Partition coefficient: n- no data available
octanol/water
p) Autoignition no data available
temperature
q) Decomposition no data available
temperature
r) Viscosity no data available
s) Explosive properties no data available
t) Oxidizing properties no data available
Other safety information
no data available

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Section 10. STABILITY AND REACTIVITY
Reactivity
no data available
Chemical stability
no data available
Possibility of hazardous reactions
no data available
Conditions to avoid
no data available
Incompatible materials
Strong oxidizing agents
Hazardous decomposition products
Other decomposition products - no data available

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Section 11. TOXICOLOGICAL INFORMATION
Information on toxicological effects
Acute toxicity
no data available
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
no data available
Respiratory or skin sensitization
no data available
Germ cell mutagenicity
no data available
Carcinogenicity
IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
no data available
Specific target organ toxicity - single exposure
no data available
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Potential health effects
Inhalation May be harmful if inhaled. May cause respiratory tract irritation.
Ingestion May be harmful if swallowed.
Skin May be harmful if absorbed through skin. May cause skin irritation.
Eyes May cause eye irritation.
Additional Information
RTECS: Not available

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Section 12. ECOLOGICAL INFORMATION
Toxicity
no data available
Persistence and degradability
no data available
Bioaccumulative potential
no data available
Mobility in soil
no data available
Results of PBT and vPvB assessment
no data available
Other adverse effects
no data available

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Section 13. DISPOSAL CONSIDERATIONS
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company.
Contaminated packaging
Dispose of as unused product.

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Section 14. TRANSPORT INFORMATION
UN number
ADR/RID: - IMDG: - IATA: -
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA: Not dangerous goods
Transport hazard class(es)
ADR/RID: - IMDG: - IATA: -
Packaging group
ADR/RID: - IMDG: - IATA: -
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
no data available

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Section 15. REGULATORY INFORMATION
This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
Safety, health and environmental regulations/legislation specific for the substance or mixture
no data available
Chemical Safety Assessment

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  5-异丙基-1,3-环己二酮 在 palladium on activated charcoal 、 乙醇 作用下， 生成 3-异丙基-1-环己酮
  参考文献：
  名称：

  DE389815

  摘要：

  公开号：
• 作为产物：
  描述：

  在 硫酸 作用下， 以 水 为溶剂， 生成 5-异丙基-1,3-环己二酮
  参考文献：
  名称：

  Total synthesis of (±)-hibiscone C

  摘要：

  A total synthesis of (+/-)-hibiscone C, one member of the furanosteroid family of natural products that also includes viridin and wortmannin, is reported. Two new pathways for formation of the key diacyl furan subunit are described. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2011.01.111

文献信息

• 2-Amino-quinazolin-5-ones
  申请人：Bellamacina R. Cornelia

  公开号：US20070027150A1

  公开（公告）日：2007-02-01

  2-Amino-quinazolin-5-one compounds, stereoisomers, tautomers, pharmaceutically acceptable salts, and prodrugs thereof; compositions that include a pharmaceutically acceptable carrier and one or more of the 2-amino-quinazolin-5-one compounds, either alone or in combination with at least one additional therapeutic agent. Methods of using the 2-amino-quinazolin-5-one compounds, either alone or in combination with at least one additional therapeutic agent, in the prophylaxis or treatment of cell proliferative diseases.

  2-氨基喹唑啉-5-酮化合物，立体异构体，互变异构体，药学上可接受的盐及其前药；包括药学上可接受的载体和一种或多种2-氨基喹唑啉-5-酮化合物的组合物，可以单独使用或与至少一种额外治疗剂结合使用。使用2-氨基喹唑啉-5-酮化合物的方法，可以单独使用或与至少一种额外治疗剂结合使用，用于预防或治疗细胞增殖性疾病。
• NOVEL KINASE INHIBITORS
  申请人：Burger Matthew

  公开号：US20120225062A1

  公开（公告）日：2012-09-06

  The present invention provides compounds of Formula I: and related compounds as further described herein, and pharmaceutical compositions comprising these compounds. The invention further provides methods to use these compounds and compositions for treating disorders associated with undesired levels of Pim kinase activity, including cancers and autoimmune disorders.

  本发明提供了如下式的化合物： 以及本文进一步描述的相关化合物，以及包含这些化合物的药物组合物。该发明还提供了使用这些化合物和组合物治疗与Pim激酶活性不良水平相关的疾病的方法，包括癌症和自身免疫性疾病。
• Fe(OTf)₃-Catalyzed α-Benzylation of Aryl Methyl Ketones with Electrophilic Secondary and Aryl Alcohols
  作者：Xiaojuan Pan、Minghao Li、Yanlong Gu

  DOI：10.1002/asia.201300956

  日期：2014.1

  alcohols, is known to be an effective CC bond forming reaction. However, until now, this reaction has not been amenable for α‐alkylation of aryl methyl ketones because of the notoriously low nucleophilicities of these compounds. Therefore, α‐alkylation of aryl methyl ketone relies on precious metal catalysts and also, the use of primary alcohols is mandatory. In this study, we found that a system composed

  用亲电子醇将酸催化1，3-二羰基化合物的Friedel-Crafts烷基化反应是有效的CC键形成反应。但是，到目前为止，由于这些化合物的亲核性极低，因此该反应不适用于芳基甲基酮的α-烷基化。因此，芳基甲基酮的α-烷基化依赖于贵金属催化剂，而且必须使用伯醇。在这项研究中，我们发现一个由Fe（OTf）3组成的系统催化剂和氯苯溶剂足以通过使用苯氢酚作为亲电试剂来促进标题Friedel-Crafts反应。3,4-二氢-9-（2-羟基-4,4-二甲基-6-氧代-1-环己烯-1-基）-3,3-二甲基黄嘌呤-1（2 H）也适用在这种类型的苄基化反应中作为亲电试剂。基于此结果，还开发了水杨醛，二甲酮和芳基甲基酮的三组分反应，这为合成密集取代的4H-色烯衍生物提供了一种有效的方法。
• Arylsulfonylcarbamoyl-1,3-dicarbonylacyclic compounds
  申请人：Mead Johnson & Company

  公开号：US03998879A1

  公开（公告）日：1976-12-21

  A new class of arylsulfonylcarbamoyl-1,3-cyclohexanediones and arylsulfonylcarbamoyl-1,3-dicarbonylacyclic compounds are disclosed. These substances have hypoglycemic or hyperglycemic properties and are of value in controlling abnormal blood sugar levels. The arylsulfonylcarbamoyl derivatives of 1,3-dicarbonylalicyclic and acyclic compounds are prepared by reacting an arylsulfonylisocyanate with a 1,3-dicarbonylalicyclic or acyclic reactant. Typical embodiments are 2-(N-p-chlorobenzenesulfonylcarbamoyl)-5,5-dimethylcyclohexane-1,3-dione and 5-(1-ethylpropyl)-2-(N-p-chlorobenzenesulfonylcarbamoyl)-1,3-cyclohexanedi one.

  一类新的芳基磺酰脲基-1,3-环己二酮和芳基磺酰脲基-1,3-二羰基环状化合物被公开。这些物质具有降血糖或升血糖的性质，在控制异常血糖水平方面具有价值。通过将芳基磺酰异氰酸酯与1,3-二羰基环状或非环状反应物反应，制备了1,3-二羰基环状和非环状化合物的芳基磺酰脲衍生物。典型的实施例包括2-(N-对氯苯磺酰脲基)-5,5-二甲基环己烷-1,3-二酮和5-(1-乙基丙基)-2-(N-对氯苯磺酰脲基)-1,3-环己二酮。
• Brønsted Acid‐Mediated Formal [3+3] Annulation Between Propargylic Alcohols and 1,3‐Diketones
  作者：Ya‐Ping Han、Xue‐Song Li、Xin‐Yu Zhu、Zhou Sun、Ming Li、Yu‐Zhao Wang、Yong‐Min Liang

  DOI：10.1002/adsc.201701296

  日期：2018.3

  A Brønsted acid‐mediated formal [3+3] cascade annulation of propargylic alcohols with 1,3‐diketones proceeds through a sequential Meyer−Schuster rearrangement/1,2‐addition. This protocol, which has a wide scope and is conducted under an ambient atmosphere, enables access to a broad array of valuable chromenone derivatives related to many natural products in satisfactory yields under mild conditions

  布朗斯台德酸介导的带有1,3-二酮的炔丙醇的正式[3 + 3]级联环化反应通过顺序的Meyer-Schuster重排/ 1,2-加成进行。该方案具有广泛的适用范围，并且在环境气氛下进行，可以在温和的条件下以令人满意的产率获得与许多天然产物有关的有价值的色酮衍生物。该方法可以按比例缩放至克级，这突出了此转换的潜在适用性。