Pentyl phenylacetate

Base Information

• Chemical Name: Pentyl phenylacetate
• CAS No.: 5137-52-0
• Molecular Formula: C13H18O2
• Molecular Weight: 206.285
• European Community (EC) Number: 225-895-7
• NSC Number: 46135
• UNII: 7ET3LE4BID
• DSSTox Substance ID: DTXSID7063714
• Nikkaji Number: J184.047I
• Wikidata: Q27268169
• Metabolomics Workbench ID: 48271
• Mol file: 5137-52-0.mol

Synonyms:Amyl phenylacetate;Pentyl phenylacetate;5137-52-0;pentyl 2-phenylacetate;Benzeneacetic acid, pentyl ester;Amylphenyl acetate;n-Amyl phenylacetate;Acetic acid, phenyl-, pentyl ester;UNII-7ET3LE4BID;7ET3LE4BID;Phenylacetic Acid Pentyl Ester;EINECS 225-895-7;NSC 46135;NSC-46135;AI3-24154;Amylphenylacetat;Phenylacetic Acid Amyl Ester;Benzeneacetic acid amyl ester;SCHEMBL539127;Phenylacetic acid, pentyl ester;DTXSID7063714;2-phenyl-acetic acid pentyl ester;BCP32511;NSC46135;MFCD00027272;AKOS015890785;AS-56955;Acetic acid, phenyl-, pentyl ester (8CI);FT-0622380;Q27268169;Pentyl 2-phenylacetate

Chemical Property of Pentyl phenylacetate

Chemical Property:

• Vapor Pressure: 0.0038mmHg at 25°C
• Melting Point: 31-32 °C
• Refractive Index: 1.495
• Boiling Point: 280.4 °C at 760 mmHg
• Flash Point: 107 °C
• PSA: 26.30000
• Density: 0.99 g/cm³
• LogP: 2.96250
• Water Solubility.: 525.84mg/L at 30℃
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 206.130679813
• Heavy Atom Count: 15
• Complexity: 171

Purity/Quality:

99% ^*data from raw suppliers

AMYL PHENYL ACETATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Pentyl phenylacetate

There total 10 articles about Pentyl 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%

pentan-1-ol (71-41-0) + phenylacetyl chloride (103-80-0) → pentyl 2-phenylacetate (5137-52-0)

Guidance literature:

With samarium; In acetonitrile; at 70 ℃; for 0.0333333h;

Reference yield: 95.0%

phenylacetic acid (103-82-2) + pentan-1-ol (71-41-0) → pentyl 2-phenylacetate (5137-52-0)

Guidance literature:

With zeolite RE H-Y; at 150 ℃; for 8h;

Reference yield: 77.0%

phenylacetic acid (103-82-2) + n-pentyl formate (638-49-3) → pentyl 2-phenylacetate (5137-52-0)

Guidance literature:

With tert.-butylhydroperoxide; copper(II) bis(trifluoromethanesulfonate); In 1,2-dichloro-ethane; at 130 ℃; for 12h; Sealed tube;

DOI:10.1039/c4ob00193a

upstream raw materials:

pentan-1-ol

phenylacetonitrile

phenylacetylene

phenylacetic acid

Downstream raw materials:

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、 Rajan. "Carboxyl activation of 3-mercapto-5,6-diphenyl-1,2,4-triazine through N-phenylacetyl-5,6-diphenyl-1,2,4-triazine-3-thione". . p. 119 - 126. Retrieved 2019/01/21.