5,5-Dimethylhexane-2,4-dione

物化性质

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

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

毒理性

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

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
IngredientCAS NumberPercentACGIH (TWA)OSHA (PEL)
Title Compound7307-04-2100%no datano 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 andIf 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

分子结构数据

1、 摩尔折射率：39.13

2、 摩尔体积（m³/mol）：154.8

3、 等张比容（90.2K）：355.6

4、 表面张力（dyne/cm）：27.8

5、 极化率（10^-24cm³）：15.51

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