Benzoic acid dibutylcarbamoylmethyl ester

Base Information

• Chemical Name: Benzoic acid dibutylcarbamoylmethyl ester
• CAS No.: 106231-57-6
• Molecular Formula: C17H25NO3
• Molecular Weight: 291.39
• ChEMBL ID: CHEMBL137964
• DSSTox Substance ID: DTXSID20878228
• Nikkaji Number: J1.553.302A
• Wikidata: Q82860215

Synonyms:106231-57-6;CHEMBL137964;DTXSID20878228;Benzoic acid dibutylcarbamoylmethyl ester;Acetamide, 2-(benzoyloxy)-N,N-dibutyl-

Chemical Property of Benzoic acid dibutylcarbamoylmethyl ester

Chemical Property:

• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 10
• Exact Mass: 291.18344366
• Heavy Atom Count: 21
• Complexity: 303

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCN(CCCC)C(=O)COC(=O)C1=CC=CC=C1

Technology Process of Benzoic acid dibutylcarbamoylmethyl ester

There total 4 articles about Benzoic acid dibutylcarbamoylmethyl ester 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:

sodium benzoate (532-32-1) → Benzoic acid dibutylcarbamoylmethyl ester (106231-57-6)

Guidance literature:

Multi-step reaction with 4 steps

1: 90 percent / NaI / H₂O / 6 h / 90 °C

2: 80 percent / aq. HCl / 0.17 h / 75 °C

3: 88 percent / SOCl₂ / 3 h / Heating

4: benzene / 1.5 h / Ambient temperature

With hydrogenchloride; thionyl chloride; sodium iodide; In water; benzene;

DOI:10.1002/jps.2600770402

Reference yield:

(aminocarbonyl)methyl benzoate (64649-43-0) → Benzoic acid dibutylcarbamoylmethyl ester (106231-57-6)

Guidance literature:

Multi-step reaction with 3 steps

1: 80 percent / aq. HCl / 0.17 h / 75 °C

2: 88 percent / SOCl₂ / 3 h / Heating

3: benzene / 1.5 h / Ambient temperature

With hydrogenchloride; thionyl chloride; In benzene;

DOI:10.1002/jps.2600770402

Reference yield:

2-benzoyloxyacetyl chloride (54150-57-1) + dibutylamine (111-92-2) → Benzoic acid dibutylcarbamoylmethyl ester (106231-57-6)

Guidance literature:

In benzene;

DOI:10.1021/jm00386a001

upstream raw materials:

2-benzoyloxyacetyl chloride

dibutylamine

N,N-di-n-butyl-2-chloroacetamide

benzoic acid

Downstream raw materials:

benzoic acid

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