Propyl benzoate

Base Information

• Chemical Name: Propyl benzoate
• CAS No.: 2315-68-6
• Molecular Formula: C10H12O2
• Molecular Weight: 164.204
• Hs Code.: 29163100
• European Community (EC) Number: 219-020-8
• NSC Number: 229333
• UNII: VWK210B7WS
• DSSTox Substance ID: DTXSID4044878
• Nikkaji Number: J585A
• Wikipedia: Propyl_benzoate
• Wikidata: Q7250465
• Metabolomics Workbench ID: 45083
• ChEMBL ID: CHEMBL1355077
• Mol file: 2315-68-6.mol

Synonyms:PROPYL BENZOATE;2315-68-6;Benzoic acid, propyl ester;n-Propyl benzoate;Propyl benzenecarboxylate;Benzoic Acid Propyl Ester;Benzoic acid n-propyl ester;Benzoate de propyle;FEMA No. 2931;UNII-VWK210B7WS;VWK210B7WS;DTXSID4044878;EINECS 219-020-8;NSC 229333;NSC-229333;NCGC00159383-02;NCGC00159383-04;AI3-01973;DTXCID2024878;CAS-2315-68-6;propyl-benzoate;1-propyl benzoate;benzoic acid propyl;Benzoic acid,propylester;Propyl benzoate, 99%;Benzoic acid-propyl ester;n-propyl benzenecarboxylate;SCHEMBL130761;PROPYL BENZOATE [FHFI];PROPYL BENZOATE [INCI];CHEMBL1355077;FEMA 2931;CHEBI:156072;Tox21_111621;Tox21_301605;MFCD00009370;NSC229333;AKOS008947829;Tox21_111621_1;GS-3390;NCGC00159383-03;NCGC00256062-01;B0076;CS-0152062;FT-0634196;D70394;EN300-7794258;SR-01000944754;J-015014;Q7250465;SR-01000944754-1;Z53835171

Chemical Property of Propyl benzoate

Chemical Property:

• Appearance/Colour: Clear colorless liquid
• Vapor Pressure: 0.0625mmHg at 25°C
• Melting Point: -51 °C
• Refractive Index: n20/D 1.501(lit.)
• Boiling Point: 231.389 °C at 760 mmHg
• Flash Point: 97.237 °C
• PSA: 26.30000
• Density: 1.024 g/cm³
• LogP: 2.25340
• Storage Temp.: Store below +30°C.
• Solubility.: 0.35g/l
• Water Solubility.: 251.4mg/L(20 oC)
• XLogP3: 3
• 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:

98%,99%, ^*data from raw suppliers

Propyl Benzoate >99.0%(GC) ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCOC(=O)C1=CC=CC=C1
• Description: Propyl benzoate is an organic chemical compound used as a food additive. It is an ester.
• Uses: Propyl benzoate was used to extract desipramine, a model compound used in the electrochemical analysis by a combined hollow fiber-based liquid three-phase microextraction and voltammetric method. Propyl benzoate has a nutty odor and sweet fruity or nut-like taste, and as such, it is used as a synthetic flavoring agent in foods. It also has antimicrobial properties and is used as a preservative in cosmetics. It occurs naturally in the sweet cherry and in clove stems, as well as in butter.

Technology Process of Propyl benzoate

There total 129 articles about Propyl 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: 40.0%

iodobenzene (591-50-4) + propyl methanoate (110-74-7) + sodium methylate (124-41-4) → benzoic acid methyl ester (93-58-3,5705-52-2,80226-58-0) + propyl benzoate (2315-68-6) + benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1)

Guidance literature:

bis-triphenylphosphine-palladium(II) chloride; In dichloromethane; at 40 ℃; for 1h; under 11250.9 Torr;

DOI:10.1016/S0040-4039(00)92287-1

Reference yield: 30.0%

propan-1-ol (71-23-8) + 1-benzoyl-2-(p-tosyl)hydrazine (3064-19-5) → propyl benzoate (2315-68-6) + benzoic acid (65-85-0,8013-63-6)

Guidance literature:

With CuCl₂*2H₂O; for 24h; Ambient temperature;

Reference yield: 25.0%

propan-1-ol (71-23-8) + N-benzoyl-N'-2,4,6-triisopropylbenzenesulphonylhydrazine (77229-16-4) → propyl benzoate (2315-68-6) + benzoic acid (65-85-0,8013-63-6)

Guidance literature:

With CuCl₂*2H₂O; for 3h; Ambient temperature;

upstream raw materials:

benzoic acid methyl ester

propan-1-ol

potassium propylate

α,α,α-trifluorotoluene

Downstream raw materials:

benzoic acid-(2-methyl-pentyl ester)

(α-benzoyloxypropyl)benzene

benzoic acid benzyl ester

1-phenyl-propan-1-one

Refernces

• 1、 Hu, Yanqiu,Kazemnejadi, Milad,Ren, Mingqi. "Metal- and Solvent-Free Transesterification and Aldol Condensation Reactions by a Homogenous Recyclable Basic Ionic Liquid Based on the 1,3,5-Triazine Framework". . p. 775 - 783. Retrieved 2021/08/30.
• 2、 Gore, Kiran R.,Mittapelli, Lavanya L.. "LiHMDS: Facile, highly efficient and metal-free transesterification under solvent-free condition". . . Retrieved 2020/10/27.