Octyl phenylacetate

Base Information

• Chemical Name: Octyl phenylacetate
• CAS No.: 122-45-2
• Molecular Formula: C16H24 O2
• Molecular Weight: 248.365
• Hs Code.: 2916399090
• European Community (EC) Number: 204-545-7
• UNII: TDN0NV3W9J
• DSSTox Substance ID: DTXSID4059542
• Nikkaji Number: J184.050I
• Wikidata: Q27289915
• Metabolomics Workbench ID: 47897
• Mol file: 122-45-2.mol

Synonyms:Octyl phenylacetate;octyl 2-phenylacetate;122-45-2;BENZENEACETIC ACID, OCTYL ESTER;Octyl alpha-toluate;Octyl benzeneacetate;UNII-TDN0NV3W9J;Acetic acid, phenyl-, octyl ester;octyl phenyl acetate;FEMA No. 2812;TDN0NV3W9J;EINECS 204-545-7;AI3-24153;octyl phe-nylacetate;Octyl phenylacetate #;PHENYLACETATE, OCTYL;Phenylacetic acid octyl ester;SCHEMBL3506940;DTXSID4059542;FEMA 2812;CHEBI:171692;LMFA07010982;N-OCTYL PHENYLACETATE [FHFI];Q27289915

Chemical Property of Octyl phenylacetate

Chemical Property:

• Vapor Pressure: 0.000161mmHg at 25°C
• Melting Point: 50-53 °C
• Boiling Point: 330.9°Cat760mmHg
• Flash Point: 110.5°C
• PSA: 26.30000
• Density: 0.963g/cm³
• LogP: 4.13280
• XLogP3: 5.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 10
• Exact Mass: 248.177630004
• Heavy Atom Count: 18
• Complexity: 207

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCOC(=O)CC1=CC=CC=C1
• Description: Octyl phenylacetate has a pleasant, slightly fatty, citrus-like odor. May be prepared by esterification of n-octanol with phenylacetic acid.

Technology Process of Octyl phenylacetate

There total 14 articles about Octyl 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: 99.0%

octanol (111-87-5) + benzeneacetic acid methyl ester (101-41-7) → phenylacetic acid octyl ester (122-45-2)

Guidance literature:

With C₁₆H₂₅N₃O₂S; In n-heptane; for 48h; Reflux; Molecular sieve; Inert atmosphere;

DOI:10.1021/acscatal.9b01959

Reference yield: 99.0%

→ phenylacetic acid octyl ester (122-45-2)

Guidance literature:

With C₁₆H₂₅N₃O₂S; In n-heptane; for 48h; Reflux; Molecular sieve;

Reference yield: 95.0%

n-octyl methanesulfonate (16156-52-8) + sodium phenylacetate (114-70-5) → phenylacetic acid octyl ester (122-45-2)

Guidance literature:

With sodium hydroxide; tetrahexylammonium chloride; In water; benzene; at 60 ℃; for 24h;

upstream raw materials:

n-octyl methanesulfonate

sodium phenylacetate

1-octanesulfonic acid methyl ester

Ethyl 2-phenylethanoate

Downstream raw materials:

benzeneacetic acid methyl ester

Ethyl 2-phenylethanoate

butyl phenylacetate

benzyl 2-phenylacetate

Refernces

• 1、 Lam, Ying-Pong,Ng, Wing-Hin,Tan, Fei,Tse, Ying-Lung Steve,Wang, Xinyan,Yeung, Ying-Yeung. "Amide/Iminium Zwitterionic Catalysts for (Trans)esterification: Application in Biodiesel Synthesis". . p. 8083 - 8092. Retrieved 2019/08/26.
• 2、 Aavula, Sanjeev Kumar,Chikkulapalli, Anil,Hanumanthappa,Jyothi, Indira,Vinod Kumar,Manjunatha, Sulur G.. "Palladium on carbon-bromobenzene mediated esterification and transesterification". . p. 5690 - 5694. Retrieved 2013/09/24.