Propyl phenylacetate

Base Information

• Chemical Name: Propyl phenylacetate
• CAS No.: 4606-15-9
• Molecular Formula: C11H14O2
• Molecular Weight: 178.231
• Hs Code.: 2916399090
• European Community (EC) Number: 225-012-5
• NSC Number: 6579
• UNII: 597S2W2M87
• DSSTox Substance ID: DTXSID9063534
• Nikkaji Number: J184.046K
• Wikidata: Q27261676
• Metabolomics Workbench ID: 49034
• Mol file: 4606-15-9.mol

Synonyms:Propyl phenylacetate;propyl 2-phenylacetate;4606-15-9;Benzeneacetic acid, propyl ester;Propyl benzeneacetate;n-PROPYL PHENYLACETATE;Phenylacetic acid propyl ester;Propyl alpha-toluate;Acetic acid, phenyl-, propyl ester;FEMA No. 2955;UNII-597S2W2M87;NSC 6579;NSC-6579;EINECS 225-012-5;597S2W2M87;AI3-22217;FEMA 2955;phenyl propyl acetate;propyl phenyl acetate;n-Propyl-alpha-toluate;SCHEMBL650649;DTXSID9063534;NSC6579;CHEBI:173834;PROPYL PHENYLACETATE [FHFI];BCP32510;AKOS008947831;Acetic acid, phenyl-, propyl ester (8CI);FT-0693885;A12538;Q27261676;n-Propyl-(c) paragraph sign-toluate;2-Phenylacetic acid propyl ester

Chemical Property of Propyl phenylacetate

Chemical Property:

• Appearance/Colour: COLORLESS LIQUID
• Vapor Pressure: 0.0312mmHg at 25°C
• Refractive Index: 1.499
• Boiling Point: 243.9 °C at 760 mmHg
• Flash Point: 101.8 °C
• PSA: 26.30000
• Density: 1.016 g/cm³
• LogP: 2.18230
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 178.099379685
• Heavy Atom Count: 13
• Complexity: 148

Purity/Quality:

99% ^*data from raw suppliers

N-PROPYL PHENYLACETATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCOC(=O)CC1=CC=CC=C1

Technology Process of Propyl phenylacetate

There total 19 articles about Propyl phenylacetate 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: 97.0%

propan-1-ol (71-23-8) + phenylacetic acid (103-82-2) → propyl phenylacetate (4606-15-9)

Guidance literature:

With alumina methanesulfonic acid; at 80 ℃; for 0.133333h; Microwave irradiation;

DOI:10.1080/00397911.2013.875210

Reference yield: 97.0%

tri-n-propyl borate (688-71-1) + carbon monoxide (201230-82-2) + benzyl bromide (100-39-0) → propyl phenylacetate (4606-15-9)

Guidance literature:

1,5-hexadienerhodium(I)-chloride dimer; at 75 ℃; under 760 Torr; Heating; overnight; other solvent;

DOI:10.1016/S0040-4039(01)91168-2

Reference yield: 95.0%

propan-1-ol (71-23-8) + phenylacetylene (536-74-3) → phenylacetic acid (103-82-2) + propyl phenylacetate (4606-15-9)

Guidance literature:

With dihydrogen peroxide; methyltrioxorhenium(VII); for 48h; Yields of byproduct given;

DOI:10.1021/jo00129a010

upstream raw materials:

propan-1-ol

phenylacetic acid

phenylacetyl chloride

benzyl 2-phenylacetate

Downstream raw materials:

1-Propyl acetate

sodium phenylacetate

d'acide 2-fluoro-2-phenyl acetique

2,2-Difluoro-2-phenylacetic acid

Refernces

• 1、 Rajan. "Carboxyl activation of 2-mercapto-4,6-dimethylpyrimidine through n-acyl-4,6-dimethylpyrimidine-2-thione: A chemical and spectrophotometric investigation". . p. 287 - 291. Retrieved 2015/01/30.
• 2、 Vojtko, Jan,Tomcik, Peter. "A method for esterification reaction rate prediction of aliphatic monocarboxylic acids with primary alcohols in 1,4-dioxane based on two parametrical taft equation". . p. 189 - 196. Retrieved 2014/02/14.