(S)-(-)-3-羟基-3-苯基丙酸乙酯

(S)-(-)-3-羟基-3-苯基丙酸乙酯 基本信息
CAS号 33401-74-0 分子式 C11H14O3
分子量 194.22700 精确质量 　194.09400
PSA 　46.53000 LogP 　1.67320
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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 结构与计算数据 上下游

基本信息 展开↓

CAS号：
33401-74-0
3D弹球模型：
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分子式：
C11H14O3
分子量：
194.22700
中文名称：
(S)-(-)-3-羟基-3-苯基丙酸乙酯
英文名称：
ethyl (3S)-3-hydroxy-3-phenylpropanoate
中文别名：
(S)-(-)-3-羟基-3-苯基丙酸乙酯;
(S)-3-羟基-3-苯丙酸乙酯
英文别名：
ethyl (3S)-3-hydroxy-3-phenylpropanoate;
3-hydroxy-3-phenylpropionic acid ethyl ester;
(S)-Ethyl 3-hydroxy-3-phenylpropanoate
精确分子量/精确质量：
194.09400
极性分子表面积/PSA：
46.53000
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：
MFCD00216721
EINECS：
222-269-5
PubChem：
24879979
BRN：
3200515
InChI：
InChI=1/C11H14O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7,10,12H,2,8H2,1H3/t10-/m0/s1

物化性质展开↓

外观与性状：
透明无色液体
密度：
1.119 g/cm3
沸点：
315.3ºC at 760 mmHg
闪点：
132.6ºC
折射率：
n20/D 1.510
存储条件/存储方法：

 

 密闭于阴凉干燥环境中

稳定性相关：

 

遵照规定使用和储存则不会分解。

其它信息：

1.       性状：无可用

2.       密度（g/mL,25/4℃）：无可用

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）：无可用

6.       沸点（ºC,5.2kPa）：无可用

7.       折射率：1.510

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）：无可用

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：无可用

安全信息展开↓

WGK_Germany：
3
德国有关水污染物质的分类清单
危险类别码：
R36/37/38
安全说明：
S26-S37/39
危险标志：
Xi:Irritant;

合成路线查看所有的合成路线

  • 94-02-0

    苯甲酰乙酸乙酯

  • →

    ~99%

  • 33401-74-0

    (S)-(-)-3-羟基-3-苯基丙酸乙酯

  • 94-02-0

    苯甲酰乙酸乙酯

  • →

    ~97%

  • 72656-47-4

    (+)-乙基 (R)-3-羟基-3-苯丙酸盐

  • +

  • 33401-74-0

    (S)-(-)-3-羟基-3-苯基丙酸乙酯

  • 36567-72-3

    (S)-3-羟基-3-苯基丙酸

  • +

  • 75-03-6

    碘乙烷

  • →

    ~84%

  • 33401-74-0

    (S)-(-)-3-羟基-3-苯基丙酸乙酯

毒理性展开↓

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 展开↓

Name: (-)-Ethyl (S)-3-hydroxy-3-phenylpropionate Material Safety Data Sheet
Synonym:
CAS: 33401-74-0
Section 1 - Chemical Product   MSDS Name:(-)-Ethyl (S)-3-hydroxy-3-phenylpropionate Material Safety Data Sheet
Synonym:
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
33401-74-0 (-)-Ethyl (S)-3-hydroxy-3-phenylpropio unlisted
Hazard Symbols: XI
Risk Phrases: 36/37/38
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes 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. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
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:
Vacuum or sweep up material and place into a suitable disposal 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:
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# 33401-74-0: 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: Solid
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
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: C11H14O3
Molecular Weight: 194.23
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 33401-74-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
(-)-Ethyl (S)-3-hydroxy-3-phenylpropionate - 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 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 33401-74-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 33401-74-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 33401-74-0 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：53.01

2、   摩尔体积（m3/mol）：173.5

3、   等张比容（90.2K）：443.3

4、   表面张力（dyne/cm）：42.6

5、   极化率（10-24cm3）：21.01

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:1

3.氢键受体数量:3

4.可旋转化学键数量:5

5.互变异构体数量:无

6.拓扑分子极性表面积46.5

7.重原子数量:14

8.表面电荷:0

9.复杂度:173

10.同位素原子数量:0

11.确定原子立构中心数量:1

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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