1-Phenylethyl propionate

Base Information

• Chemical Name: 1-Phenylethyl propionate
• CAS No.: 120-45-6
• Deprecated CAS: 117405-47-7
• Molecular Formula: C11H14 O2
• Molecular Weight: 178.231
• Hs Code.: 29159000
• European Community (EC) Number: 204-397-3
• NSC Number: 406571
• UNII: J5A62A7WWF
• DSSTox Substance ID: DTXSID9047091
• Nikkaji Number: J36.819I,J231.890C,J231.891A
• Wikidata: Q27891219
• Metabolomics Workbench ID: 48969
• ChEMBL ID: CHEMBL3185936
• Mol file: 120-45-6.mol

Synonyms:alpha-methylbenzyl propionate

Chemical Property of 1-Phenylethyl propionate

Chemical Property:

• Appearance/Colour: clear, colorless liquid.
• Vapor Pressure: 0.0693mmHg at 25°C
• Melting Point: -60°C
• Refractive Index: n20/D 1.4905
• Boiling Point: 229.5 °C at 760 mmHg
• Flash Point: 106 ºC
• PSA: 26.30000
• Density: 1.007
• LogP: 2.70080
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: 0.04 g/L (20 ºC)
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 178.099379685
• Heavy Atom Count: 13
• Complexity: 160

Purity/Quality:

98%,99%, ^*data from raw suppliers

α-Methylbenzyl propionate >98% ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(=O)OC(C)C1=CC=CC=C1
• Description: α-Methylbenzyl propionate has a floral, sweet, green odor typical of gardenia and jasmine. May be prepared by direct esterification of methylphenylcarbinol with propionic acid under azeotropic conditions.
• Uses: 1-Phenylethyl propionate works well in both rose and lily-of-the-valley floral formulations. It is also suitable for jasmine, ylang-ylang, magnolia, carnation, lavender and oriental and woody. It is a modifier and enhancer of floral fragrances. It can also be used in tobacco flavoring and food flavors such as honey, strawberry, raspberry, apricot, peach and other fruity flavors.

Technology Process of 1-Phenylethyl propionate

There total 43 articles about 1-Phenylethyl propionate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 100.0%

1-Phenylethanol (98-85-1,13323-81-4) + propionic acid anhydride (123-62-6) → 1-phenylethyl propanoate (120-45-6)

Guidance literature:

With bifunctional polymer; In toluene; at 20 ℃; for 1h;

DOI:10.1055/s-0035-1560415

Reference yield: 87.0%

α,α-dipropionoxytoluene (55696-47-4) + methyl iodide (74-88-4) → 1-phenylethyl propanoate (120-45-6)

Guidance literature:

With magnesium; In tetrahydrofuran; at 20 ℃; for 3h; ultrasound irradiation;

DOI:10.1016/S0040-4020(97)00789-8

Reference yield: 72.0%

→ 1-phenylethyl propanoate (120-45-6)

Guidance literature:

upstream raw materials:

tert.-butylhydroperoxide

1-Phenylethanol

propionyl chloride

propionic acid

Downstream raw materials:

(E)-3-(Ethoxy-ethyl-phosphinothioyloxy)-2-methyl-acrylic acid 1-phenyl-ethyl ester

(E)-3-(Dimethoxy-thiophosphoryloxy)-2-methyl-acrylic acid 1-phenyl-ethyl ester

(S)-1-phenylethanol

(R)-1-phenylethanol

Refernces

• 1、 Razi, Samra,Zeror, Saoussen,Merabet-Khelassi, Mounia,Kolodziej, Emilie,Toffano, Martial,Aribi-Zouioueche, Louisa. "Two Approaches for CAL-B-Catalyzed Enantioselective Deacylation of a Set of α-Phenyl Ethyl Esters: Organic Solvent with Sodium Carbonate and Micro-aqueous Medium". . p. 2603 - 2611. Retrieved 2021/01/15.
• 2、 Nguyen, Hai Truong,Tran, Phuong Hoang. "An extremely efficient and green method for the acylation of secondary alcohols, phenols and naphthols with a deep eutectic solvent as the catalyst". . p. 98365 - 98368. Retrieved 2016/10/31.