2,2,6,6-四甲基-3,5-辛二酮

2,2,6,6-四甲基-3,5-辛二酮 基本信息
CAS号 78579-61-0 分子式 C12H22O2
分子量 198.30200 精确质量  198.16200
PSA  34.14000 LogP  2.99700

基本信息 展开↓

CAS号:
78579-61-0
分子式:
C12H22O2
分子量:
198.30200
中文名称:
2,2,6,6-四甲基-3,5-辛二酮
英文名称:
2,2,6,6-tetramethyloctane-3,5-dione
中文别名:
2,2,6,6-四甲基-3,5-辛二酮;
3-(3-(trifluoromethyl)phenyl)propan-1-ol;
3-(3-Trifluoromethylphenyl)propanol;
3-(3'-Trifluoromethylphenyl)propanol;
3-(3'-Trifluoromethylphenyl)propan-1-ol;
3-(3-(trifluoromethyl)phenyl)propanol-1-ol;
3-(3'-Trifluoromethyl Phenyl) Propanol;
(2-Fluoro-6-methoxyphenyl)boronic acid;
2-METHYL-6-OXO-1,6-DIHYDRO-3,4'-BIPYRIDINE-5-CARBONITRILE(MILRINONE);
1,2-DIHYDRO-6-METHYL-2-OXO-5-(4-PYRIDINYL)-;
NICOTINONITRILES(MILRINONE);
6-Dihydro-2-methyl-6-oxo-(3,4'-bipyridine)-5-carbonitrile;
milrinone;
(RS)-1H-Indoline-2-carboxylic acid;
indoline-2-carboxylic acid;
2,2'-[1,2-ethanediylbis(oxy-2,1-phenyleneazo)]bis[N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-oxoButanamide;
2,2'-{ethane-1,2-diylbis[oxybenzene-2,1-diyl(E)diazene-2,1-diyl]}bis[3-oxo-N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)butanamide];
Pigment Yellow 180;
2,2'-dihydroxy-4,4'-dimethoxybenzophenone-5,5'-disodium sulfonate disodium salt;
4-(Boc-amino)-piperidine:;
tert-butyl N-(piperidin-4-yl)carbamate;
4-N-(tert-Butoxycarbonyl)aminopiperidine
英文别名:
2,2,6,6-tetramethyloctane-3,5-dione;
3,5-Octanedione,2,2,6,6-tetramethyl;
TMOD;
2,2,6,6-TETRAMETHYL-3,5-OCTANEDIONE
精确分子量/精确质量:
198.16200
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。

物化性质展开↓

密度:
0.897 g/cm3
沸点:
294.9ºC at 760 mmHg
闪点:
110ºC
其它信息:

1.       性状:。

2.       密度(g/mL,25/4):

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):

5.       沸点(ºC,常压):

6.       沸点(ºC,5.2kPa):未确定

7.       折射率:未确定

8.       闪点(ºC):未确定

9.       比旋光度(º):未确定

10.    自燃点或引燃温度(ºC):未确定

11.    蒸气压(kPa,25ºC):未确定

12.    饱和蒸气压(kPa,60ºC):未确定

13.    燃烧热(KJ/mol):未确定

14.    临界温度(ºC):未确定

15.    临界压力(KPa):未确定

16.    油水(辛醇/水)分配系数的对数值:未确定

17.    爆炸上限(%,V/V):未确定

18.    爆炸下限(%,V/V):未确定

19.    溶解性:。

安全信息展开↓

海关代码:
2914190090
危险类别码:
R36/37/38
安全说明:
26-36/37/39
安全标志:
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
:

MSDS 展开↓


Section 1: Product Identification
   Chemical Name:       2,2,6,6-Tetramethyl-3,5-octanedione, 98% TMOD    
   CAS Registry Number:       78579-61-0    
   Formula:       (CH3)3CC(O)CH2C(O)C(C2H5)(CH3)2    
   EINECS Number:       none    
   Chemical Family:       organic compound    
   Synonym:       none    

Section 2: Composition and Information on Ingredients
   Ingredient       CAS Number       Percent       ACGIH (TWA)       OSHA (PEL)    
   Title Compound       78579-61-0       100%       no data       no data    

Section 3: Hazards Identification
   Emergency Overview:       No notable hazards reported for this particular material. Unrecognized hazards may nevertheless be present.    
   Primary Routes of Exposure:       Ingestion, inhalation    
   Eye Contact:       May cause slight to mild irritation of the eyes    
   Skin Contact:       May cause slight to mild irritation of the skin.    
   Inhalation:       May be irritating to the nose, mucous membranes and respiratory tract.    
   Ingestion:       No specific information is available on the physiological effects of ingestion.    
   Acute Health Affects:       May be irritating to skin, eyes and respiratory tract.    
   The health effects resulting from prolonged exposure to this compound have not been thoroughly investigated.
   Chronic Health Affects:
   Unrecognized hazards may be present.
   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.
   Immediately flush the eyes with copious amounts of water for at least 10-15 minutes. A victim may need
   Skin Exposure:
   assistance in keeping their eye lids open. Get immediate medical attention.
   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:       no data    
   Autoignition Temperature:       no data    
   Explosion Limits:       no data    
   Extinguishing Medium:       dry chemical, carbon dioxide, or foam.    
   If involved in a fire, fire fighters should be equipped with a NIOSH approved positive pressure self-contained
   Special Fire Fighting Procedures:
   breathing apparatus and full protective clothing.
   Hazardous Combustion and       If involved in a fire this material may emit toxic organic fumes.    
   Decomposion Products:
   Unusual Fire or Explosion Hazards: None

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 liquid 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 protective clothing and gloves. Consult with glove manufacturer to determine the proper type of glove.    
   Ventilation:       If possible, handle the material in an efficient fume hood.    
   In the absence of adequate ventilation a respirator should be worn. The use of a respirator 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 to pale yellow liq.    
   Molecular Weight:       198.302    
   Melting Point:       no data    
   Boiling Point:       no data    
   Vapor Pressure:       no data    
   Specific Gravity:       no data    
   Odor:       mild organic odor    
   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 dioxide, carbon monoxide, and organic fumes.    

SECTION 11: Toxicological Information
   RTECS Data:       No information available in the RTECS files.    
   Carcinogenic Effects:       no information available    
   Mutagenic Effects:       no information available    
   Tetratogenic Effects:       no information available    

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

海关数据查看详细

中国海关编码:2914190090

概述:
2914190090 其他不含其他含氧基的无环酮。监管条件:无。增值税率:17.0%。退税率:9.0%。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
摘要/Summary:
2914190090 other acyclic ketones without other oxygen function。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:5.5%。General tariff:30.0%

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:57.63

2、   摩尔体积m3/mol220.9

3、   等张比容90.2K509.8

4、   表面张力dyne/cm28.3

5、   介电常数:

6、   偶极距10-24cm3

7、   极化率:22.84

计算化学数据


1.疏水参数计算参考值(XlogP):3

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:5

5.互变异构体数量:3

6.拓扑分子极性表面积34.1

7.重原子数量:14

8.表面电荷:0

9.复杂度:231

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:0

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

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