Pentyl benzoate

Base Information

• Chemical Name: Pentyl benzoate
• CAS No.: 2049-96-9
• Molecular Formula: C12H16 O2
• Molecular Weight: 192.258
• Hs Code.: 29156000
• European Community (EC) Number: 218-077-6
• UNII: CLE7K4B29S
• DSSTox Substance ID: DTXSID2051849
• Nikkaji Number: J45.963A
• Wikidata: Q27275524
• Mol file: 2049-96-9.mol

Synonyms:PENTYL BENZOATE;2049-96-9;Amyl benzoate;n-Pentyl benzoate;Benzoic acid, pentyl ester;n-Amyl benzoate;EINECS 218-077-6;UNII-CLE7K4B29S;BRN 2046708;CLE7K4B29S;AI3-07998;amylbenzoat;N Amyl Benxoate;Benzoic acid pentyl;Benzoic acid,pentylester;Benzoic Acid Amyl Ester;benzoic acid pentyl ester;Benzoic acid, amyl ester;Pentyl benzoate, AldrichCPR;AMYL BENZOATE [INCI];SCHEMBL132946;DTXSID2051849;CHEBI:195048;CAA04996;MFCD00048843;STL453642;AKOS015888440;LS-38113;B1095;CS-0324029;FT-0622364;D97838;Q27275524

Chemical Property of Pentyl benzoate

Chemical Property:

• Appearance/Colour: clear colorless liquid
• Vapor Pressure: 0.00752mmHg at 25°C
• Refractive Index: 1.494-1.496
• Boiling Point: 268.8°Cat760mmHg
• Flash Point: 113.2°C
• PSA: 26.30000
• Density: 0.994g/cm³
• LogP: 3.03360
• Storage Temp.: 2-8°C
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 192.115029749
• Heavy Atom Count: 14
• Complexity: 160

Purity/Quality:

98% ^*data from raw suppliers

n-Amylbenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): N
• Hazard Codes: N
• Statements: 51/53
• Safety Statements: 24/25-61

MSDS Files:

Useful:

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

Technology Process of Pentyl benzoate

There total 38 articles about Pentyl benzoate 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: 94.0%

pentan-1-ol (71-41-0) + benzoic acid (65-85-0,8013-63-6) → amyl benzoate (2049-96-9)

Guidance literature:

With pyrographite; toluene-4-sulfonic acid; for 0.00972222h; Microwave irradiation (600 W);

DOI:10.1080/00304940009355928

Reference yield: 92.0%

n-pentyl formate (638-49-3) + isopropyl benzoate (939-48-0) → amyl benzoate (2049-96-9)

Guidance literature:

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

DOI:10.1039/c4ob00193a

Reference yield: 91.0%

benzoic acid methyl ester (93-58-3,5705-52-2,80226-58-0) + n-pentyl formate (638-49-3) → amyl benzoate (2049-96-9)

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

benzoyl chloride

tripentyl orthoformate

benzoic acid methyl ester

Downstream raw materials:

pentan-1-ol

benzoic acid

pentyl 4-nitrobenzoate

n-pentyl n-pentanoate