3-乙基-3-甲基戊二酸酐

3-乙基-3-甲基戊二酸酐 基本信息
CAS号 6970-57-6 分子式 C8H12O3
分子量 156.17900 精确质量 　156.07900
PSA 　43.37000 LogP 　1.26630
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目录
基本信息 物化性质 安全信息 合成路线 毒性 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
6970-57-6
3D弹球模型：
立即前往扯扯看
分子式：
C8H12O3
分子量：
156.17900
中文名称：
3-乙基-3-甲基戊二酸酐
英文名称：
4-ethyl-4-methyloxane-2,6-dione
中文别名：
3-乙基-3-甲基戊二酸酐;
3-乙基-3-甲基胶酸酐;
[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one;
1,2,4-Triazolo(4,3-a)-pyridin-3(2H)-one;
1,2,4-trizolo(4,3a)pyridin-3(2H)-one;
1,2,4-triazolo[4,3-a]pyridin-3(2H)one;
1,2,4-Triazolo-[4,3-a]-Pyridine-3(2H)-One;
1,2,4-triazolo-4,3-pyridin-3(2H)-one;
1,2,4-Triazolo[4,3-a]pyridin-3(2H)-one;
N,N'-Dibenzyloxycarbonyl-L-Cystine;
di-Z-L-cystine;
3-Bromobenzonitrile 98%;
m-bromo-benzonitril;
3-Bromobenzonitrile;
1-(2-chlorophenyl)-2-(propan-2-ylamino)ethanol hydrochloride (1:1);
Clorprealine Hydrochloride;
Clorprenaline HCL;
diphenyl-lambda~2~-plumbane - acetic acid (1:2);
Cytidine 5'-(disodium phosphate);
Antioxygen 1010;
Pentaerythritol tetrakis[3-(3',5'-di-tert-butyl-4'-hydroxyphenyl)propionate];
Hostaperm Violet RL Special;
Hostaperm Violet RL Special 14-4007;
Lake Fast Violet RL;
Lake Fast Violet RLB;
Lionogen Violet R 6100;
Lionogen Violet RL;
Lionol Violet HR;
Monolite Fast Violet R;
PV Fast Violet BL;
PV Fast Violet RL-SPE;
Paliogen Violet 5890;
Paliogen Violet L 5890;
Permanent Violet;
Permanent Violet R;
Sandorin Violet BL;
Sanyo Perman
英文别名：
4-ethyl-4-methyloxane-2,6-dione;
3-Aethyl-3-methyl-glutarsaeure-anhydrid;
3-ethyl-3-methyl-glutaric acid-anhydride;
4-ethyl-4-methyl-dihydro-pyran-2,6-dione;
3-Ethyl-3-methylglutaric anhydride;
4-Ethyl-4-methyldihydro-2H-pyran-2,6(3H)-dione;
3-ethyl-3-methyl-pentanedioic acid anhydride;
4-ethyldihydro-4-methyl-2H-pyran-2,6(3H)-dione
精确分子量/精确质量：
156.07900
极性分子表面积/PSA：
43.37000
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：
230-194-4
InChI：
InChI=1/C8H12O3/c1-3-8(2)4-6(9)11-7(10)5-8/h3-5H2,1-2H3

物化性质展开↓

密度：
1.058 g/mL at 25ºC(lit.)
沸点：
185ºC20 mm Hg(lit.)
闪点：
203 °F
折射率：
1.443
其它信息：

一、物性数据

性状：不可用

密度（g/mL,25/4℃）： 1.058

相对蒸汽密度（g/mL,空气=1）：不可用

熔点（ºC）：不可用

沸点（ºC,常压）：185

沸点（ºC,5.2kPa）： 不可用

折射率： 不可用

闪点（ºC）： 203℉

比旋光度（º）： 不可用

自燃点或引燃温度（ºC）： 不可用

蒸气压（kPa,25ºC）： 不可用

饱和蒸气压（kPa,60ºC）： 不可用

燃烧热（KJ/mol）：不可用

临界温度（ºC）： 不可用

临界压力（KPa）： 不可用

油水（辛醇/水）分配系数的对数值：不可用 

爆炸上限（%,V/V）：不可用

爆炸下限（%,V/V）： 不可用

溶解性：不可用

安全信息展开↓

海关代码：
2917190090
危险类别码：
R36/37/38
安全说明：
S24/25
安全标志：
:
危险标志：
Xi

合成路线查看所有的合成路线

  • 5345-01-7

    3-乙基-3-甲基戊二酸

  • →

  • 6970-57-6

    3-乙基-3-甲基戊二酸酐

毒理性展开↓

毒理学数据：

二、毒理学数据：

急性毒性：不可用 。

生态数据：

三、生态学数据：

1、其它有害作用：该物质对环境可能有危害，对水体应给予特别注意。

MSDS 展开↓

Name: 3-Ethyl-3-methylglutaric anhydride 97% Material Safety Data Sheet
Synonym: None
CAS: 6970-57-6
Section 1 - Chemical Product   MSDS Name:3-Ethyl-3-methylglutaric anhydride 97% Material Safety Data Sheet
Synonym:None
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
6970-57-6 3-ethyl-3-methylglutaric anhydride 97 230-194-4
Hazard Symbols: XI
Risk Phrases: 36/37/38
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.Moisture sensitive.
Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea.
Inhalation:
Causes respiratory tract irritation. Can produce delayed pulmonary edema.
Chronic:
Effects may be delayed.
Section 4 - FIRST AID MEASURES
  Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. 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. Do NOT use mouth-to-mouth resuscitation.
Notes to Physician:
Treat symptomatically and supportively.
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:
Do NOT get water inside containers. 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:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Provide ventilation. Do not get water inside containers.
Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Avoid contact with eyes, skin, and clothing. Avoid ingestion and inhalation. Use with adequate ventilation. Do not allow contact with water. Keep from contact with moist air and steam.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Store protected from moisture.
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# 6970-57-6: 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: Liquid
Color: after melting, clear colorless
Odor: none reported
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 185 deg C @ 20.00mm Hg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not applicable.
Flash Point: 95 deg C ( 203.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water: May decompose.
Specific Gravity/Density: 1.0580g/cm3
Molecular Formula: C8H12O3
Molecular Weight: 156.18
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions. May decompose on exposure to moist air or water.
Conditions to Avoid:
Incompatible materials, moisture, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Strong oxidizing agents, acids, bases, moisture, water.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 6970-57-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-ethyl-3-methylglutaric anhydride - Not listed by ACGIH, IARC, or NTP.
Section 12 - ECOLOGICAL INFORMATION
 
Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.
Section 14 - TRANSPORT INFORMATION
 
IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.
Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 6970-57-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 6970-57-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 6970-57-6 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码：2917190090

概述：
2917190090 其他无环多元羧酸. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:6.5% 普通关税:30.0%
申报要素：
品名, 成分含量, 用途, 对苯二甲酸请注明4-CBA值, 对苯二甲酸请注明P-TL酸值, 对苯二甲酸请注明色度, 对苯二甲酸请注明水分
摘要/Summary：
2917190090 acyclic polycarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% 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：38.86

2、   摩尔体积（m3/mol）：146.4

3、   等张比容（90.2K）：347.7

4、   表面张力（dyne/cm）：31.7

5、   极化率（10-24cm3）：15.40

计算化学数据

1.疏水参数计算参考值（XlogP）:1.3

2.氢键供体数量:0

3.氢键受体数量:3

4.可旋转化学键数量:1

5.互变异构体数量:3

6.拓扑分子极性表面积43.4

7.重原子数量:11

8.表面电荷:0

9.复杂度:180

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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