-
Name
Ethyl phenylacetate
- EINECS 202-993-8
- CAS No. 101-97-3
- Article Data353
- CAS DataBase
- Density 1.031 g/cm3
- Solubility Insoluble in water (Soluble in alcohol, ether)
- Melting Point -29 °C
- Formula C10H12O2
- Boiling Point 224.8 °C at 760 mmHg
- Molecular Weight 164.204
- Flash Point 98.2 °C
- Transport Information
- Appearance clear colourless to pale yellowish liquid
- Safety 23-24/25
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Ethyl phenacetate;Benzeneacetic acid, ethyl ester;FEMA No. 2452;Phenylacetic acid, ethyl ester;Phenyl-acetic acid, ethyl ester;Acetic acid, phenyl-, ethyl ester;Ethyl .alpha.-toluate;alpha-Toluic acid, ethyl ester;Ethyl benzeneacetate;ethyl 2-phenylacetate;Ethyl alpha-toluate;Ethyl formalimidate hydrochloride;Ethyl 2-phenylethanoate;.alpha.-Toluic acid, ethyl ester;EthylPhenylacetate;Ethyl phenylacetate |;
- PSA 26.30000
- LogP 1.79220
Synthetic route
-
-
17097-90-4
2-phenylmalonic acid monoethyl ester
-
-
101-97-3
Ethyl 2-phenylethanoate
| Conditions | Yield |
|---|---|
| copper(I) oxide In acetonitrile at 50℃; | 100% |
| at 160 - 200℃; under 760 Torr; | 89% |
-
-
201230-82-2
carbon monoxide
-
-
555-75-9
aluminum ethoxide
-
-
100-39-0
benzyl bromide
-
-
101-97-3
Ethyl 2-phenylethanoate
| Conditions | Yield |
|---|---|
| 1,5-hexadienerhodium(I)-chloride dimer In n-heptane at 75℃; for 14h; | 100% |
-
-
75280-06-7
ethyl α-(methylthio)phenylacetate
-
-
101-97-3
Ethyl 2-phenylethanoate
| Conditions | Yield |
|---|---|
| With Raney nickel (W-1) In ethanol for 3h; Heating; | 100% |
| With zinc In acetic acid at 100℃; for 1h; |
| Conditions | Yield |
|---|---|
| With tert-butylamine; lithium bromide for 6h; Heating; | 100% |
| With tetrachlorosilane for 8h; Heating; | 91% |
| With 1,8-diazabicyclo[5.4.0]undec-7-ene; lithium bromide for 1h; Ambient temperature; | 90% |
| Conditions | Yield |
|---|---|
| With potassium carbonate In dimethyl sulfoxide at 50℃; for 2h; | 100% |
| With cesium fluoride In acetonitrile for 1.5h; Heating; | 99% |
| With caesium carbonate In acetonitrile for 1.5h; Heating; | 98% |
| Conditions | Yield |
|---|---|
| With Novozym 435; acylase I from Aspergillus melleus; amano lipase AK from pseudomonas fluorescens; lipase from wheat germ; papaine In toluene at 40℃; for 48h; Mechanism; Enzymatic reaction; | 100% |
| Conditions | Yield |
|---|---|
| With carbon tetrabromide at 20℃; for 68h; UV-irradiation; | 99% |
| With iron(III) sulfate; sulfuric acid for 3.5h; Heating; | 98% |
| With monoammonium 12-tungstophosphate for 12h; Heating; | 97% |
| Conditions | Yield |
|---|---|
| With C16H24F6FeN4O6S2; sodium tetrakis[(3,5-di-trifluoromethyl)phenyl]borate In dichloromethane at 80℃; for 12h; Mechanism; Reagent/catalyst; Inert atmosphere; chemoselective reaction; | 99% |
| Stage #1: benzene With C14H24Cl2FeN4; sodium tetrakis[(3,5-di-trifluoromethyl)phenyl]borate In dichloromethane at 20℃; for 0.333333h; Stage #2: diazoacetic acid ethyl ester In dichloromethane at 80℃; for 12h; Reagent/catalyst; | 86% |
| Conditions | Yield |
|---|---|
| microwave irradiation; | 98% |
| Conditions | Yield |
|---|---|
| With tris-(dibenzylideneacetone)dipalladium(0); N,N,N,N,-tetramethylethylenediamine; C38H62P2 In tetrahydrofuran at 20℃; for 16h; Negishi Coupling; Inert atmosphere; | 97% |
-
-
64-17-5
ethanol
-
-
536-74-3
phenylacetylene
-
A
-
103-82-2
phenylacetic acid
-
B
-
101-97-3
Ethyl 2-phenylethanoate
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide; methyltrioxorhenium(VII) for 48h; Yields of byproduct given; | A n/a B 96% |
| Conditions | Yield |
|---|---|
| With palladium diacetate; 1,3-bis(alkyl)imidazolium chloride (LHX4); caesium carbonate In 1,4-dioxane at 80℃; for 24h; | 96% |
| With tri-tert-butyl phosphine; caesium carbonate; tris(dibenzylideneacetone)dipalladium (0) In 1,2-dimethoxyethane at 120℃; for 65h; | 87% |
-
-
201230-82-2
carbon monoxide
-
-
141-52-6
sodium ethanolate
-
-
100-39-0
benzyl bromide
-
-
101-97-3
Ethyl 2-phenylethanoate
| Conditions | Yield |
|---|---|
| With dicobalt octacarbonyl; tetra-(n-butyl)ammonium iodide In benzene at 25℃; for 6h; | 95% |
Ethyl phenylacetate Specification
The Ethyl phenylacetate with the cas number 101-97-3, is also called (1) Acetic acid, phenyl-, ethyl ester ; (2) Benzeneacetic acid, ethyl ester ; (3) Ethyl 2-phenylethanoate ; (4) Ethyl alpha-toluate ; (5) Ethyl benzeneacetate ; (6) Ethyl phenacetate ; (7) Ethyl phenylacetate ; (8) Ethyl phenylethanoate ; (9) Phenylacetic acid, ethyl ester ; (10) UNII-V6CNZ04D8O ; (11) alpha-Toluic acid, ethyl ester. Ethyl phenylacetate belongs to the following Product Categories: (1)Pharmaceutical Intermediates; (2)Organics;API intermediates; (3)C10 to C11; (4)Carbonyl Compounds; (5)Esters;Alphabetical Listings; (6)Flavors and Fragrances and so on.
Properties of Ethyl phenylacetate: (1)H bond acceptors: 2 ; (2)H bond donors: 0 ; (3)Freely Rotating Bonds: 4 ; (4)Polar Surface Area: 26.3 Å2 ; (5)Index of Refraction: 1.501 ; (6) Molar Refractivity: 46.84 cm3 ; (7)Molar Volume: 158.7 cm3 ; (8)Polarizability: 18.56×10-24cm3 ; (9)Surface Tension: 35.7 dyne/cm ; (10) Density: 1.034 g/cm3 ; (11)Flash Point: 98.2 °C ; (12)Enthalpy of Vaporization: 46.13 kJ/mol ; (13)Boiling Point: 224.8 °C at 760 mmHg ; (14)Vapour Pressure: 0.0897 mmHg at 25°C
Uses of Ethyl phenylacetate: Mycophenolate mofetil seems like clear colourless to pale yellowish liquid with a pleasant smell. Miscibility of ethanol, ethyl ether, benzene and chloroform but insoluble in water. Ethyl phenylacetate is used as synthetic spices, which is mainly used for spices in cigarettes, soap and make ups. Further more, it is slightly used for spices of flores aurantii and baked bean.
When you are using Ethyl phenylacetate, please be cautious about it. Do not breathe vapour and avoid contact with skin and eyes.
Production of Ethyl phenylacetate: Ethyl phenylacetate can be produced by three method:
Firstly, Ethyl phenylacetate can be produced by reflux reaction of the benzene acetonitrile, ethanol and sulphuric acid . Secondly, Ethyl phenylacetate can also manufactured by esterification of the benzene acetic acid and ethanol under the effect of sulfuric acid. Yield is 90%. Thirdly, another production method is that esterification and hydrolyzation of Phenylacetamide to obtain Ethyl phenylacetate.
You can still convert the following datas into molecular structure :
1.SMILES: O=C(Cc1ccccc1)OCC
2. InChI: InChI=1/C10H12O2/c1-2-12-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
Ethyl phenylacetate toxic data can be showed in the following sheet.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | oral | 3300mg/kg (3300mg/kg) | Food and Cosmetics Toxicology. Vol. 13, Pg. 99, 1975. |
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