3,4-二甲氧基苯基乙酸乙酯

3,4-二甲氧基苯基乙酸乙酯 基本信息
CAS号 18066-68-7 分子式 C12H16O4
分子量 224.25300 精确质量  224.10500
PSA  44.76000 LogP  1.80940

基本信息 展开↓

CAS号:
18066-68-7
3D弹球模型:
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分子式:
C12H16O4
分子量:
224.25300
中文名称:
3,4-二甲氧基苯基乙酸乙酯
英文名称:
ethyl 2-(3,4-dimethoxyphenyl)acetate
中文别名:
3,4-二甲氧基苯基乙酸乙酯;
3,4-二甲氧基苯乙酸乙酯;
2-(3,4-二甲氧基苯基)乙酸乙酯
英文别名:
ethyl 2-(3,4-dimethoxyphenyl)acetate;
Homoveratric acid,ethyl ester;
Homoveratrumsaeureaethylester;
Ethyl 3,4-dimethoxyphenylacetate;
Ethyl dimethoxyphenylacetate;
(3,4-Dimethoxy-phenyl)-essigsaeure-aethylester;
Ethyl homoveratrate;
(3,4-dimethoxyphenyl)acetic acid ethyl ester;
Benzeneacetic acid,3,4-dimethoxy-,ethyl ester
精确分子量/精确质量:
224.10500
极性分子表面积/PSA:
44.76000
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:
MFCD00017272
EINECS:
241-974-9
BRN:
2697968
InChI:
The Key: WZKCZNJTDZCNMH-UHFFFAOYSA-N

物化性质展开↓

密度:
1.084g/cm3
沸点:
191 °C
闪点:
159-160°C/4mm
折射率:
1.5180
蒸汽压:
0.00102mmHg at 25°C
存储条件/存储方法:

常温密闭避光,通风干燥

稳定性相关:

常温常压下稳定

避免的物料:氧化物

其它信息:

1.       性状:不确定

2.       密度(g/mL,25/4):不确定

3.       相对蒸汽密度(g/mL,空气=1):不确定

4.       熔点(ºC):不确定

5.       沸点ºC,常压):191

6.       沸点(ºC, 5.2kPa):不确定

7.       折射率:1.5180

8.       闪点(ºC,4mmHg):159-160

9.       比旋光度(º):不确定

10.    自燃点或引燃温度(ºC):不确定

11.    蒸气压(kPa,25ºC):不确定

12.    饱和蒸气压(kPa,60ºC):不确定

13.    燃烧热(KJ/mol):不确定

14.    临界温度(ºC):不确定

15.    临界压力(KPa):不确定

16.    油水(辛醇/水)分配系数的对数值:不确定

17.    爆炸上限(%,V/V):不确定

18.    爆炸下限(%,V/V):不确定

19.    溶解性:不确定

安全信息展开↓

包装等级:
III
风险类别:
6.1(b)
海关代码:
29211980
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R22:Harmful if swallowed. R36/37/38:Irritating to eyes, respiratory system and skin .
安全说明:
S26-S36
RTECS号:
TY1225000
危险标志:
Xn,Xi

合成路线查看所有的合成路线

  • 64-17-5

    乙醇

  • +

  • 10313-60-7

    (3,4-二甲氧基苯基)乙酰氯

  • ~98%

  • 18066-68-7

    3,4-二甲氧基苯基乙酸乙酯

  • 470662-16-9

    ethyl 2-(2-iodo-4,5-dimethoxyphenyl)acetate

  • ~96%

  • 18066-68-7

    3,4-二甲氧基苯基乙酸乙酯

  • 93-40-3

    3,4-二甲氧基苯乙酸

  • +

  • 64-17-5

    乙醇

  • ~94%

  • 18066-68-7

    3,4-二甲氧基苯基乙酸乙酯

毒理性展开↓

生态数据:

通常对水体是稍微有害的,不要将未稀释或大量产品接触地下水,水道或污水系统,未经政府许可勿将材料排入周围环境。

MSDS 展开↓

Name: Ethyl 2-(3 4-dimethoxyphenyl)acetate 97% Material Safety Data Sheet
Synonym: Homoveratric acid, ethyl este
CAS: 18066-68-7
Section 1 - Chemical Product   MSDS Name:Ethyl 2-(3 4-dimethoxyphenyl)acetate 97% Material Safety Data Sheet
Synonym:Homoveratric acid, ethyl este

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
18066-68-7 Ethyl 2-(3,4-dimethoxyphenyl)acetate 97% 241-974-9
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. May be harmful if inhaled.
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.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately.
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.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical 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.

Section 7 - HANDLING and STORAGE
  Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 18066-68-7: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Liquid
Color: dark
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 191 deg C @25mmHg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C12H16O4
Molecular Weight: 224

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, bases.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 18066-68-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Ethyl 2-(3,4-dimethoxyphenyl)acetate - 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
No information available.
IMO
No information available.
RID/ADR
No information available.

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 18066-68-7: No information available.
Canada
CAS# 18066-68-7 is listed on Canada's NDSL List.
CAS# 18066-68-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 18066-68-7 is listed on the TSCA inventory.


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:60.19

2、   摩尔体积(m3/mol):206.7

3、   等张比容(90.2K):501.9

4、   表面张力(dyne/cm):34.6

5、   极化率10-24cm3):23.86

计算化学数据


1.疏水参数计算参考值(XlogP):无

2.氢键供体数量:0

3.氢键受体数量:4

4.可旋转化学键数量:6

5.互变异构体数量:无

6.拓扑分子极性表面积44.8

7.重原子数量:16

8.表面电荷:0

9.复杂度:217

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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