N-tert-butyl-3-oxobutanamide

Base Information

• Chemical Name: N-tert-butyl-3-oxobutanamide
• CAS No.: 42222-06-0
• Molecular Formula: C8H15NO2
• Molecular Weight: 157.213
• Hs Code.: 2924199090
• European Community (EC) Number: 684-505-7
• NSC Number: 86128
• DSSTox Substance ID: DTXSID60292863
• Nikkaji Number: J267.316I
• Wikidata: Q82031348
• Mol file: 42222-06-0.mol

Synonyms:N-tert-butyl-3-oxobutanamide;42222-06-0;N-tert-Butylacetoacetamide;N-(tert-butyl)-3-oxobutanamide;N-t-butyl-3-ketobutanamide;NSC86128;N-tert-butyl acetoacetamide;N-(t-butyl)-3-oxobutanamide;SCHEMBL922696;Acetoacetamide, N-tert-butyl-;DTXSID60292863;CGGJVHBWBNSMLY-UHFFFAOYSA-N;NSC-86128;STK395392;AKOS005432651

Chemical Property of N-tert-butyl-3-oxobutanamide

Chemical Property:

• Vapor Pressure: 0.000625mmHg at 25°C
• Melting Point: 49-51oC(lit.)
• Refractive Index: 1.4720 (estimate)
• Boiling Point: 309.8°Cat760mmHg
• Flash Point: 125.1°C
• PSA: 46.17000
• Density: 0.96g/cm³
• LogP: 1.27110
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 157.110278721
• Heavy Atom Count: 11
• Complexity: 167

Purity/Quality:

95% ^*data from raw suppliers

N-TERT-BUTYLACETOACETAMIDE 98.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

Useful:

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

Technology Process of N-tert-butyl-3-oxobutanamide

There total 10 articles about N-tert-butyl-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: 89.0%

N-(tosyloxy)-4-methyl-2-azetidinone (145586-91-0) + tert-butylamine (75-64-9) → N-(1,1-dimethylethyl)-3-oxobutanamide (42222-06-0) + (3S,4R)-3-tert-Butylamino-4-methyl-azetidin-2-one + (3S,4S)-3-tert-Butylamino-4-methyl-azetidin-2-one

Guidance literature:

In acetonitrile; for 47h; Ambient temperature;

DOI:10.1021/jo961184w

Reference yield: 85.0%

ethyl acetoacetate (141-97-9) + tert-butylamine (75-64-9) → N-(1,1-dimethylethyl)-3-oxobutanamide (42222-06-0)

Guidance literature:

In neat (no solvent); at 180 ℃; for 0.75h; Microwave irradiation; Green chemistry;

DOI:10.13005/ojc/340117

Reference yield: 83.0%

4-methyleneoxetan-2-one (674-82-8,2130-41-8) + tert-butylamine (75-64-9) → N-(1,1-dimethylethyl)-3-oxobutanamide (42222-06-0)

Guidance literature:

In benzene; for 10h; Ambient temperature;

upstream raw materials:

5-methylisoxazole

tert-butyl alcohol

C₂₄H₄₂BN₃O₆

2-tert-butyl-5-methylisoxazolium perchlorate

Downstream raw materials:

N-tert-Butyl-3-(cyclohexylamino)crotonsaeure-amid

N-tert-butyl-2-acetyl-4-oxo-4-phenylbutanamide

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