Decyl benzoate

Base Information

• Chemical Name: Decyl benzoate
• CAS No.: 36685-97-9
• Molecular Formula: C17H26 O2
• Molecular Weight: 262.392
• Hs Code.: 2916310090
• European Community (EC) Number: 253-157-4
• NSC Number: 309829
• UNII: V3CDC8WE5M
• DSSTox Substance ID: DTXSID40190131
• Nikkaji Number: J332.336F
• Wikidata: Q83062423
• Mol file: 36685-97-9.mol

Synonyms:Decyl benzoate;36685-97-9;Benzoic acid, decyl ester;n-decyl benzoate;Benzoic acid decyl ester;EINECS 253-157-4;NSC-309829;AI3-08512;Decyl alcohol, benzoate;starbld0039347;V3CDC8WE5M;SCHEMBL1037965;DTXSID40190131;NSC309829;NSC 309829;AS-76938;D93456

Chemical Property of Decyl benzoate

Chemical Property:

• Vapor Pressure: 3.7E-05mmHg at 25°C
• Boiling Point: 353°Cat760mmHg
• Flash Point: 149°C
• PSA: 26.30000
• Density: 0.951g/cm³
• LogP: 4.98410
• XLogP3: 6.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 11
• Exact Mass: 262.193280068
• Heavy Atom Count: 19
• Complexity: 219

Purity/Quality:

99% ^*data from raw suppliers

decylbenzoate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Decyl benzoate

There total 22 articles about Decyl 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: 97.0%

1-Decanol (112-30-1) + N,N-diethyl-α,α-difluorobenzylamine (90238-20-3) → n-decyl benzoate (36685-97-9)

Guidance literature:

1-Decanol; N,N-diethyl-α,α-difluorobenzylamine; In dichloromethane; at 0 ℃; for 0.5h; Inert atmosphere;

With water; sodium hydrogencarbonate; In dichloromethane; Saturated solution;

DOI:10.1016/j.tet.2010.08.029

Reference yield: 95.0%

1-Decanol (112-30-1) + benzoyl chloride (98-88-4) → n-decyl benzoate (36685-97-9)

Guidance literature:

With zinc(II) oxide; at 40 ℃; for 0.666667h;

DOI:10.1016/j.tetlet.2005.09.005

Reference yield: 94.0%

1-Decanol (112-30-1) + benzoic acid (65-85-0,8013-63-6) → n-decyl benzoate (36685-97-9)

Guidance literature:

With zirconocene bis(perfluorooctanesulfonate) trihydrate*(tetrahydrofuran); In neat (no solvent); at 80 ℃; chemoselective reaction; Sealed tube; Green chemistry;

DOI:10.1039/c7gc02174g

upstream raw materials:

1-Decanol

α,α,α-trifluorotoluene

benzoyl chloride

((decyloxy)methyl)benzene

Downstream raw materials:

1-Decanol

benzoic acid

benzyl alcohol

Refernces

• 1、 Talukdar, Ranadeep. "IrIII-Catalyzed direct syntheses of amides and esters using nitriles as acid equivalents: A photochemical pathway". supporting information. p. 5303 - 5308. Retrieved 2020/04/17.
• 2、 Delahaye, Maarten,Winne, Johan M.,Du Prez, Filip E.. "Internal Catalysis in Covalent Adaptable Networks: Phthalate Monoester Transesterification As a Versatile Dynamic Cross-Linking Chemistry". supporting information. p. 15277 - 15287. Retrieved 2019/10/19.