Nonyl benzoate

Base Information

• Chemical Name: Nonyl benzoate
• CAS No.: 5451-95-6
• Molecular Formula: C16H24 O2
• Molecular Weight: 248.365
• Hs Code.: 2916310090
• European Community (EC) Number: 226-691-0
• NSC Number: 21881
• UNII: N6B3TKN7YC
• DSSTox Substance ID: DTXSID20202928
• Nikkaji Number: J47.216F
• Wikidata: Q63395485
• ChEMBL ID: CHEMBL2271361
• Mol file: 5451-95-6.mol

Synonyms:Nonyl benzoate;5451-95-6;Benzoic acid nonyl ester;Benzoic acid, nonyl ester;N6B3TKN7YC;EINECS 226-691-0;NSC-21881;n-nonyl benzoate;NONYL-BENZOATE;UNII-N6B3TKN7YC;SCHEMBL634555;CHEMBL2271361;DTXSID20202928;NSC21881;NSC 21881;Q63395485

Chemical Property of Nonyl benzoate

Chemical Property:

• Vapor Pressure: 0.000108mmHg at 25°C
• Boiling Point: 337.1°Cat760mmHg
• Flash Point: 142.2°C
• PSA: 26.30000
• Density: 0.957g/cm³
• LogP: 4.59400
• XLogP3: 6.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 10
• Exact Mass: 248.177630004
• Heavy Atom Count: 18
• Complexity: 207

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Nonyl benzoate

There total 8 articles about Nonyl 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: 98.0%

benzoic acid methyl ester (93-58-3,5705-52-2,80226-58-0) + nonyl alcohol (143-08-8) → n-nonyl benzoate (5451-95-6)

Guidance literature:

With N-methyl-N,N,N-trioctylammonium methylcarbonate; In toluene; for 1h; Reagent/catalyst; Molecular sieve; Reflux; Green chemistry;

DOI:10.1039/c7gc03858e

Reference yield: 94.0%

2,2,2-trichloroacetophenone (2902-69-4) + nonyl alcohol (143-08-8) → n-nonyl benzoate (5451-95-6)

Guidance literature:

With N,N,N',N'',N'''-pentamethyldiethylenetriamine; In neat (no solvent); at 20 - 25 ℃; for 15h;

DOI:10.1016/j.tet.2012.08.051

Reference yield: 90.0%

benzoic acid ethyl ester (93-89-0,99341-95-4) + nonyl alcohol (143-08-8) → n-nonyl benzoate (5451-95-6)

Guidance literature:

With lithium hexamethyldisilazane; In neat (no solvent); at 0 - 20 ℃; for 3h;

DOI:10.1016/j.catcom.2020.106194

upstream raw materials:

benzoyl chloride

nonyl alcohol

benzoic acid

2,2,2-trichloroacetophenone

Downstream raw materials:

nonyl alcohol

Refernces

• 1、 Hatano, Manabu,Tabata, Yuji,Yoshida, Yurika,Toh, Kohei,Yamashita, Kenji,Ogura, Yoshihiro,Ishihara, Kazuaki. "Metal-free transesterification catalyzed by tetramethylammonium methyl carbonate". supporting information. p. 1193 - 1198. Retrieved 2018/03/27.
• 2、 Ram, Ram N.,Soni, Vineet Kumar,Gupta, Dharmendra Kumar. "Organocatalytic selective benzoylation of alcohols with trichloromethyl phenyl ketone: Inverse selectivity in benzoylation of alcohols containing phenol or aromatic amine functionality". . p. 9068 - 9075. Retrieved 2012/11/07.