Phenyl butyrate

Base Information

• Chemical Name: Phenyl butyrate
• CAS No.: 4346-18-3
• Molecular Formula: C10H12O2
• Molecular Weight: 164.204
• European Community (EC) Number: 224-405-9
• UNII: R9K49A127H
• DSSTox Substance ID: DTXSID30195857
• Nikkaji Number: J121.748H
• Wikidata: Q27288012
• Metabolomics Workbench ID: 49449
• Mol file: 4346-18-3.mol

Synonyms:phenyl butyrate;phenyl butanoate;4346-18-3;Butanoic acid, phenyl ester;Butyric acid, phenyl ester;EINECS 224-405-9;UNII-R9K49A127H;AI3-11761;R9K49A127H;Ph ester;Butyryloxy-benzol;Butanoic acid, 9CI;SCHEMBL62921;FEMA NO. 4621;DTXSID30195857;CHEBI:180407;STL280427;AKOS002952627;LS-46421;FT-0635242;EN300-7815962;A826287;Q27288012

Chemical Property of Phenyl butyrate

Chemical Property:

• Vapor Pressure: 0.0648mmHg at 25°C
• Refractive Index: 1.497
• Boiling Point: 230.7 °C at 760 mmHg
• Flash Point: 90.3 °C
• PSA: 26.30000
• Density: 1.025 g/cm³
• LogP: 2.39210
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 164.083729621
• Heavy Atom Count: 12
• Complexity: 137

Purity/Quality:

99.9% ^*data from raw suppliers

PHENYL BUTYRATE 98.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(=O)OC1=CC=CC=C1

Technology Process of Phenyl butyrate

There total 20 articles about Phenyl butyrate 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: 98.0%

butyryl chloride (141-75-3) + phenol (108-95-2,27073-41-2) → phenyl butanoate (4346-18-3)

Guidance literature:

With trifluorormethanesulfonic acid; In acetonitrile; at 20 ℃; for 1h;

DOI:10.1016/j.tet.2010.11.047

Reference yield: 97.0%

phenyl (2E)-but-2-enoate (55673-53-5,46117-37-7) → phenyl butanoate (4346-18-3)

Guidance literature:

With Decaborane; palladium on activated charcoal; In methanol; at 25 ℃; for 3h;

DOI:10.1016/S0040-4039(99)02137-1

Reference yield: 90.0%

butyric acid (107-92-6) + phenol (108-95-2,27073-41-2) → phenyl butanoate (4346-18-3)

Guidance literature:

With tetrachloromethane; triethylamine; triphenylphosphine; In acetonitrile; for 4h; Ambient temperature;

DOI:10.1246/bcsj.54.2227

upstream raw materials:

trifluoroacetyl peroxide

propiophenone

butyryl chloride

phenol

Downstream raw materials:

(+/-)-3-Ethyl-1-oxaspiro<3.5>nonan-2-one

2-hydroxybutyrophenone

1-(4-hydroxyphenyl)-butan-1-one

3-hydroxy-1-phenyl-butan-1-one

Refernces

• 1、 Lv, Guowei,Meng, Qi,Qin, Tao,Xiong, Tao,Zhang, Ge,Zhang, Qian. "Cobalt-Catalyzed Radical Hydroamination of Alkenes with N-Fluorobenzenesulfonimides". supporting information. p. 25949 - 25957. Retrieved 2021/11/01.
• 2、 Li, Jin,He, Lingfeng,Liu, Xu,Cheng, Xu,Li, Guigen. "Electrochemical Hydrogenation with Gaseous Ammonia". supporting information. p. 1759 - 1763. Retrieved 2019/01/16.