N-(2,6-dimethylphenyl)-3-oxobutanamide

Base Information

• Chemical Name: N-(2,6-dimethylphenyl)-3-oxobutanamide
• CAS No.: 52793-02-9
• Molecular Formula: C12H15NO2
• Molecular Weight: 205.25300
• Hs Code.: 2924299090
• European Community (EC) Number: 621-262-8
• DSSTox Substance ID: DTXSID00355229
• Nikkaji Number: J153.408D
• Wikidata: Q82133989
• Mol file: 52793-02-9.mol

Synonyms:N-(2,6-dimethylphenyl)-3-oxobutanamide;52793-02-9;CBDivE_016307;SCHEMBL10692014;DTXSID00355229;2',6'-ACETOACETOXYLIDIDE;NDVRDNPIOIFXSL-UHFFFAOYSA-N;CCA79302;MFCD00026251;STL081012;AKOS001716684;SB77872;BS-38116;N-(2,6-dimethylphenyl)-3-oxo-butanamide;CS-0327065;AB00080299-01;SR-01000512180;SR-01000512180-1

Chemical Property of N-(2,6-dimethylphenyl)-3-oxobutanamide

Chemical Property:

• Vapor Pressure: 4.01E-05mmHg at 25°C
• Boiling Point: 351.8oC at 760 mmHg
• Flash Point: 141.3oC
• PSA: 46.17000
• Density: 1.108g/cm3
• LogP: 2.29400
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 205.110278721
• Heavy Atom Count: 15
• Complexity: 240

Purity/Quality:

98% ^*data from raw suppliers

N-(2,6-dimethylphenyl)-3-oxobutanamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=C(C(=CC=C1)C)NC(=O)CC(=O)C

Technology Process of N-(2,6-dimethylphenyl)-3-oxobutanamide

There total 4 articles about N-(2,6-dimethylphenyl)-3-oxobutanamide 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%

2,2,6-trimethyl-4H-1,3-dioxin-4-one (5394-63-8) + 2,6-dimethylaniline (87-62-7) → N-(2,6-dimethylphenyl)-3-oxobutanamide (52793-02-9)

Guidance literature:

In water; for 2.5h; Reflux; Green chemistry;

DOI:10.1039/c5ra14355a

Reference yield: 88.5%

4-methyleneoxetan-2-one (674-82-8,2130-41-8) + 2,6-dimethylaniline (87-62-7) → N-(2,6-dimethylphenyl)-3-oxobutanamide (52793-02-9)

Guidance literature:

With triethylamine; In benzene; at 10 ℃; Reflux; Inert atmosphere;

DOI:10.1021/ml400226s

Reference yield: 79.0%

ethyl acetoacetate (141-97-9) + 2,6-dimethylaniline (87-62-7) → N-(2,6-dimethylphenyl)-3-oxobutanamide (52793-02-9)

Guidance literature:

With potassium tert-butylate; for 1h; Microwave irradiation;

DOI:10.1002/aoc.3067

upstream raw materials:

4-methyleneoxetan-2-one

2,6-dimethylaniline

ethyl acetoacetate

2,2,6-trimethyl-4H-1,3-dioxin-4-one

Downstream raw materials:

methyl 2-((2,6-dimethylphenyl)amino)-2-oxoacetate

C₃₁H₃₃N₃O₃

C₁₉H₂₂N₂O

C₂₀H₁₉N₃O₂S*C₅H₁₁NO

Refernces

• 1、 Feng, Qian,Chen, Dajun,Feng, Danyang,Jiao, Libin,Peng, Zhigang,Pei, Lixia. "Vinyl polymerizations of norbornene catalyzed by nickel complexes with acetoacetamide ligands". . p. 32 - 37. Retrieved 2014/01/06.