双乙酮

双乙酮 基本信息
CAS号 77-04-3 分子式 C9H13NO2
分子量 167.20500 精确质量  167.09500
PSA  46.17000 LogP  1.33420

基本信息 展开↓

CAS号:
77-04-3
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分子式:
C9H13NO2
分子量:
167.20500
中文名称:
双乙酮
英文名称:
3,3-diethyl-1H-pyridine-2,4-dione
中文别名:
双乙酮;
吡乙二酮
英文别名:
3,3-diethyl-1H-pyridine-2,4-dione;
Prezidon;
Persidon;
pyrithyldione;
Dihydroprylone;
Pyrithyldion;
Presidon;
Pyridion;
3,3-Diethyl-2,4-dioxo-1,2,3,4-tetrahydro-pyridin;
Didropyridine;
Benedorm;
3,3-Diaethyl-1H-pyridin-2,4-dion;
Persedon;
Didropyridin
精确分子量/精确质量:
167.09500
极性分子表面积/PSA:
46.17000
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。
EINECS:
201-000-5
InChI:
The Key: NZASCBIBXNPDMH-UHFFFAOYSA-N

物化性质展开↓

密度:
1.029g/cm3
沸点:
187-189ºC (14 mmHg)
闪点:
147.8ºC
折射率:
1.464
其它信息:

1.      性状:白色晶体

2.      密度(g/mL,25℃):未确定

3.      相对蒸汽密度(g/mL,空气=1):未确定

4.      熔点(ºC):未确定

5.      沸点(ºC,常压):未确定

6.      沸点(ºC,14mmHg):187-189

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,20ºC):未确定

12.   饱和蒸气压(kPa,20ºC):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:未确定

安全信息展开↓

危险类别码:
R20/21
安全说明:
S23
安全标志:
S22:不要吸入粉尘。
危险标志:
Xn

合成路线查看所有的合成路线

  • 1619-57-4

    2,2-二乙基乙酰乙酸乙酯

  • 77-04-3

    双乙酮

  • 74367-91-2

    ethyl 5-amino-2,2-diethyl-3-oxopent-4-enoate

  • 77-04-3

    双乙酮

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
UT2810530
CHEMICAL NAME :
2,4(1H,3H)-Pyridinedione, 3,3-diethyl-
CAS REGISTRY NUMBER :
77-04-3
BEILSTEIN REFERENCE NO. :
0131564
LAST UPDATED :
199612
DATA ITEMS CITED :
3
MOLECULAR FORMULA :
C9-H13-N-O2
MOLECULAR WEIGHT :
167.23
WISWESSER LINE NOTATION :
T6MV DV CHJ C2 C2

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
780 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
APPBDI Acta Physiologica et Pharmacologica Bulgarica. (Izdatelstvo na Bulgarskata Akademiya na Naukite, ul. Akad. G. Bonchev, 1113 Sofia, Bulgaria) V.1- 1974- Volume(issue)/page/year: 10(3),29,1984
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
660 mg/kg
TOXIC EFFECTS :
Behavioral - anticonvulsant Behavioral - sleep Behavioral - changes in motor activity (specific assay)
REFERENCE :
DBANAD Doklady Bolgarskoi Akademii Nauk. (Hemus, Blvd. Russki 6, Sofia, Bulgaria) V.1- 1948- Volume(issue)/page/year: 34,135,1981
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
980 mg/kg
TOXIC EFFECTS :
Behavioral - anticonvulsant Behavioral - sleep Behavioral - changes in motor activity (specific assay)
REFERENCE :
DBANAD Doklady Bolgarskoi Akademii Nauk. (Hemus, Blvd. Russki 6, Sofia, Bulgaria) V.1- 1948- Volume(issue)/page/year: 34,135,1981
毒理学数据:

1、  急性毒性:大鼠经口LD50:780mg/kg;大鼠经皮下LD50:660mg/kg;小鼠经皮下LD50:980mg/kg;

MSDS 展开↓

Name: Pyrithyldione 98% Material Safety Data Sheet
Synonym: Didropyridine; 3,3-Diethyl-2,4-pyridinedione; 3,3-Diethyl-2,4-(1H,3H)-pyridinedione; Dihydroprylone; Pyridione; Pyrithyldion
CAS: 77-04-3
Section 1 - Chemical Product   MSDS Name:Pyrithyldione 98% Material Safety Data Sheet
Synonym:Didropyridine; 3,3-Diethyl-2,4-pyridinedione; 3,3-Diethyl-2,4-(1H,3H)-pyridinedione; Dihydroprylone; Pyridione; Pyrithyldion

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
77-04-3 Pyrithyldione 98 201-000-5
Hazard Symbols: XN
Risk Phrases: 20/21

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful by inhalation and in contact with skin.Harmful.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. The toxicological properties of this material have not been fully investigated.
Ingestion:
The toxicological properties of this substance have not been fully investigated. May be harmful if swallowed. May cause central nervous system depression.
Inhalation:
The toxicological properties of this substance have not been fully investigated. May cause irritation of the mucous membranes.
Chronic:
Not available.

Section 4 - FIRST AID MEASURES
  Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.
Skin:
Get medical aid. Flush skin with plenty of soap and water.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid immediately. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:

Section 5 - FIRE FIGHTING MEASURES
  General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or appropriate foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Sweep up, then place into a suitable container for disposal. Avoid generating dusty conditions. Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Avoid ingestion and inhalation.
Storage:
Keep containers tightly closed. Store in a cool, dry area away from incompatible substances.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 77-04-3: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Powder
Color: white
Odor: none reported
pH: Acidic in aq soln.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 187.0 - 189.0 deg C @ 14.00mm
Freezing/Melting Point: 81-86 deg C, 92-93 deg C,
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water: Moderately Soluble.
Specific Gravity/Density: Not available.
Molecular Formula: C9H13NO2
Molecular Weight: 167.21

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, strong oxidants.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 77-04-3: UT2810530 LD50/LC50:
CAS# 77-04-3: Oral, rat: LD50 = 780 mg/kg.
Carcinogenicity:
Pyrithyldione - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

Section 12 - ECOLOGICAL INFORMATION
  Other No information available.

Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION
 
IATA
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
IMO
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
RID/ADR
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing group: III

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21 Harmful by inhalation and in contact with
skin.
Safety Phrases:
S 23 Do not inhale gas/fumes/vapour/spray.
WGK (Water Danger/Protection)
CAS# 77-04-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 77-04-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 77-04-3 is not listed on the TSCA inventory.
It is for research and development use only.


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:44.83

2、摩尔体积(cm3/mol):162.3

3、等张比容(90.2K):383.3

4、表面张力(dyne/cm):31

5、介电常数:无可用的

6、极化率(10-24cm3):17.77

7、单一同位素质量:167.094629Da

8、标称质量:167Da

9、平均质量:167.205Da

计算化学数据


1、  疏水参数计算参考值(XlogP):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、  互变异构体数量:4

6、  拓扑分子极性表面积(TPSA):46.2

7、  重原子数量:12

8、  表面电荷:0

9、  复杂度:239

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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