5,5-二甲己烷2,4-二酮

5,5-二甲己烷2,4-二酮 基本信息
CAS号 7307-04-2 分子式 C8H14O2
分子量 142.19600 精确质量  142.09900
PSA  34.14000 LogP  1.58070

基本信息 展开↓

CAS号:
7307-04-2
3D弹球模型:
立即前往扯扯看
分子式:
C8H14O2
分子量:
142.19600
中文名称:
5,5-二甲己烷2,4-二酮
英文名称:
2,2-DIMETHYL-3,5-HEXANEDIONE
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;
5,5-二甲己烷-2,4-二酮
英文别名:
2,2-DIMETHYL-3,5-HEXANEDIONE;
5,5-dimethylhexane-2,4-dione
精确分子量/精确质量:
142.09900
极性分子表面积/PSA:
34.14000
油水分配系数/LogP:

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值,反映了物质在油水两相中的分配情况。其中、LogP值越大,说明该物质越亲油;反之,LogP值越小,则说明该物质越亲水。
贝尔斯坦号/MDL:
MFCD00142767
EINECS:
230-760-0
BRN:
969813
InChI:
InChI=1/C8H14O2/c1-6(9)5-7(10)8(2,3)4/h5,10H,1-4H3

物化性质展开↓

外观与性状:
透明无色至淡黄色液体
密度:
0.9412
沸点:
165ºC
闪点:
57ºC
折射率:
1.46
存储条件/存储方法:

密封储存于阴凉干燥环境。

稳定性相关:

如果遵照规格使用和储存则不会分解。

其它信息:

1.       性状:无色液体

2.       密度(g/mL,25/4): 0.9412

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):165

6.       沸点(ºC,5.2kPa):无可用

7.       折射率: 1.46

8.       闪点(ºC): 无可用

9.       比旋光度(º):无可用

10.    自燃点或引燃温度(ºC):57

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:难溶于水

安全信息展开↓

包装等级:
III
危险类别码:
10-22
安全说明:
S23-S24/25
危险标志:
Xn

合成路线查看所有的合成路线

  • 33663-62-6

    5-Amino-2,2-dimethyl-4-hexen-3-on

  • ~87%

  • 7307-04-2

    5,5-二甲己烷2,4-二酮

  • 60-29-7

    乙醚

  • +

  • 677-22-5

    叔丁基氯化镁

  • +

  • 141-78-6

    乙酸乙酯

  • 75-97-8

    频哪酮

  • +

  • 7148-02-9

    ethyl 3-hydroxy-3,4,4-trimethylpentanoate

  • +

  • 3205-30-9

    5-hydroxy-2,2,5,6,6-pentamethylheptan-3-one

  • +

  • 7307-04-2

    5,5-二甲己烷2,4-二酮

  • 75-97-8

    频哪酮

  • +

  • 60-29-7

    乙醚

  • +

  • 141-52-6

    乙醇钠

  • +

  • 141-78-6

    乙酸乙酯

  • 7307-04-2

    5,5-二甲己烷2,4-二酮

毒理性展开↓

生态数据:

该物质对环境可能有危害,对水体应给予特别注意。

MSDS 展开↓


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    

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    

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    

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:       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.

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.

SECTION 7: Handling and Storage
   Handling and Storage:       Store the material in a tightly sealed container in a cool, dry 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 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.    

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    

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.    

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 federal, state, and local 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

分子结构与计算化学数据展开↓

分子结构数据


1   摩尔折射率:39.13

2   摩尔体积m3/mol154.8

3   等张比容(90.2K):355.6

4   表面张力dyne/cm27.8

5   极化率10-24cm315.51

计算化学数据


1、   疏水参数计算参考值(XlogP):2.1

2、   氢键供体数量:1

3、   氢键受体数量:2

4、   可旋转化学键数量:2

5、   拓扑分子极性表面积(TPSA):37.3

6、   重原子数量:10

7、   表面电荷:0

8、   复杂度:161

9、   同位素原子数量:0

10、   确定原子立构中心数量:0

11、   不确定原子立构中心数量:0

12、   确定化学键立构中心数量:0

13、   不确定化学键立构中心数量:1

14、   共价键单元数量:1

上下游相关产品

上游产品

更多
  • 75-97-8

    频哪酮

  • 141-78-6

    乙酸乙酯

  • 33663-62-6

    5-Amino-2,2-dimethyl-4-hexen-3-on

  • 108-24-7

    乙酸酐

  • 3282-30-2

    三甲基乙酰氯

下游产品

更多
  • 75-97-8

    频哪酮

  • 3938-95-2

    三甲基乙酸乙酯

  • 141-78-6

    乙酸乙酯

  • 67-64-1

    丙酮

  • 75-98-9

    三甲基乙酸

立即下载安装“化学加”APP
专业、功能强大,随时调用更加方便