39207-65-3

• 常用中文名：2-异丁酰环己酮
• 常用英文名：2-Isobutyrylcyclohexanone
• CAS号：39207-65-3
• 分子式：C₁₀H₁₆O₂
• 分子量：168.233
• 发布时间：2018-11-20 23:16:39
• 更新时间：2024-01-02 13:08:19
• 下载msds

名称

• 中文名: 2-异丁酰基环己酮
• 英文名: 2-Isobutyrylcyclohexanone
• 中文别名: 2-(2-甲基-1-氧代丙烷)环己酮
• 英文别名: 2-Isobutyrylcyclohexanone; Cyclohexanone, 2-(2-methyl-1-oxopropyl)-; MFCD00466185; 2-(2-methylpropanoyl)cyclohexan-1-one

物化性质

• 密度: 1.0±0.1 g/cm3
• 沸点: 265.9±23.0 °C at 760 mmHg
• 熔点: 38°C
• 分子式: C₁₀H₁₆O₂
• 分子量: 168.233
• 闪点: 98.4±19.6 °C
• 精确质量: 168.115036
• PSA: 34.14000
• LogP: 0.96
• 外观性状: 液体;Colorless to Light orange to Yellow clear liquid
• 蒸汽压: 0.0±0.5 mmHg at 25°C
• 折射率: 1.464
• 储存条件:

  密闭于阴凉干燥环境中

• 稳定性:

  遵照规定使用和储存则不会分解。

• 分子结构:

  1、 摩尔折射率：46.23

  2、 摩尔体积（m³/mol）：167.5

  3、 等张比容（90.2K）：407.2

  4、 表面张力（dyne/cm）：34.8

  5、 极化率（10 ^-24cm ³）：18.32

• 计算化学:

  1.疏水参数计算参考值（XlogP）:1.9

  2.氢键供体数量:0

  3.氢键受体数量:2

  4.可旋转化学键数量:2

  5.互变异构体数量:8

  6.拓扑分子极性表面积34.1

  7.重原子数量:12

  8.表面电荷:0

  9.复杂度:194

  10.同位素原子数量:0

  11.确定原子立构中心数量:0

  12.不确定原子立构中心数量:1

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

• 更多:

  1. 性状：无可用

  2. 密度（g/mL,25/4℃）：1.0076

  3. 相对蒸汽密度（g/mL,空气=1）：无可用

  4. 熔点（ºC）：无可用

  5. 沸点（ºC,常压）：无可用

  6. 沸点（ºC,5.2kPa）：无可用

  7. 折射率：1.5006

  8. 闪点（ºC）：104

  9. 比旋光度（º）：无可用

  10. 自燃点或引燃温度（ºC）：无可用

  11. 蒸气压（kPa,25ºC）：无可用

  12. 饱和蒸气压（kPa,60ºC）：无可用

  13. 燃烧热（KJ/mol）：无可用

  14. 临界温度（ºC）：无可用

  15. 临界压力（KPa）：无可用

  16. 油水（辛醇/水）分配系数的对数值：无可用

  17. 爆炸上限（%,V/V）：无可用

  18. 爆炸下限（%,V/V）：无可用

  19. 溶解性：无可用

MSDS

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 Section 2: Composition and Information on Ingredients IngredientCAS NumberPercentACGIH (TWA)OSHA (PEL) Title compound39207-65-3100%no datano data 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 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. 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 andIf involved in a fire this material may emit irritating fumes. Decomposion Products: Unusual Fire or Explosion Hazards: No unusual fire or explosion hazards. SECTION 6: Accidental Release Measures Spill and Leak Procedures:Small spills can be mixed with vermiculite or sodium carbonate and swept up. SECTION 7: Handling and Storage Handling and Storage:Store in a tightly sealed container. Keep in a cool, dry, well ventilated place. 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. 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 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 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 SECTION 12: Ecological Information Ecological Information:No information available SECTION 13: Disposal Considerations Disposal:Dispose of according to local, state and federal regulations. 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 SECTION 15: Regulatory Information TSCA:Not listed in the TSCA inventory SARA (Title 313):Title compound not listed Second Ingredient:none SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

生态学数据: 该物质对环境可能有危害，对水体应给予特别注意。

安全

• 符号: GHS07
• 信号词: Warning
• 危害声明: H302-H319
• 警示性声明: P305 + P351 + P338
• 个人防护装备: Eyeshields;Faceshields;full-face respirator (US);Gloves;multi-purpose combination respirator cartridge (US);type ABEK (EN14387) respirator filter
• 危害码 (欧洲): Xn
• 风险声明 (欧洲): R22;R36
• 安全声明 (欧洲): S26
• 危险品运输编码: NONH for all modes of transport
• 海关编码: 2914299000

合成路线

108-94-1 79-30-1 ~38% 39207-65-3

文献：Corr, Michael J.; Roydhouse, Mark D.; Gibson, Kirsty F.; Zhou, Sheng-Ze; Kennedy, Alan R.; Murphy, John A. Journal of the American Chemical Society, 2009 , vol. 131, # 49 p. 17980 - 17985

547-63-7 108-94-1 ~40% 39207-65-3

文献：Shafir, Alexandr; Buchwald, Stephen L. Journal of the American Chemical Society, 2006 , vol. 128, # 27 p. 8742 - 8743

670-80-4 79-30-1 ~% 39207-65-3

文献：Murray, Ewan J.; Crowley, Rebecca C.; Truman, Alex; Clarke, Simon R.; Cottam, James A.; Jadhav, Gopal P.; Steele, Victoria R.; O'Shea, Paul; Lindholm, Catharina; Cockayne, Alan; Chhabra, Siri Ram; Chan, Weng C.; Williams, Paul Journal of Medicinal Chemistry, 2014 , vol. 57, # 6 p. 2813 - 2819

96520-00-2 ~82% 39207-65-3

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

上下游产品

上游产品  4
108-94-1 79-30-1 547-63-7 670-80-4
下游产品  5
5963-14-4 55277-54-8 103-48-0 75379-01-0
91266-46-5

海关

海关编码	2914299000
中文概述	2914299000. 其他不含其他含氧基的环烷酮、环烯酮或环萜烯酮. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:5.5%. 普通关税:30.0%
申报要素	品名, 成分含量, 用途, 丙酮报明包装
Summary	2914299000. other cyclanic, cyclenic or cyclotherpenic ketones without other oxygen function. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:5.5%. General tariff:30.0%