4-Imidazol-1-yl-butan-2-one

Base Information

• Chemical Name: 4-Imidazol-1-yl-butan-2-one
• CAS No.: 59543-81-6
• Molecular Formula: C7H10N2O
• Molecular Weight: 138.1671
• DSSTox Substance ID: DTXSID30406152
• Nikkaji Number: J2.139.382G
• Mol file: 59543-81-6.mol

Synonyms:4-Imidazol-1-yl-butan-2-one;59543-81-6;4-(1H-imidazol-1-yl)butan-2-one;1-(3-oxobutyl)imidazole;1-(3-oxobutyl)-imidazole;SCHEMBL4288379;1-(3-Oxobutyl)-1H-imidazole;DTXSID30406152;PWEPJVBKAXVQLX-UHFFFAOYSA-N;AKOS002663199;AC-17746

Chemical Property of 4-Imidazol-1-yl-butan-2-one

Chemical Property:

• Vapor Pressure: 0.000751mmHg at 25°C
• Refractive Index: 1.534
• Boiling Point: 306.9°C at 760 mmHg
• Flash Point: 139.4°C
• PSA: 34.89000
• Density: 1.07g/cm³
• LogP: 0.86220
• XLogP3: -0.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 138.079312947
• Heavy Atom Count: 10
• Complexity: 125

Purity/Quality:

4-IMIDAZOL-1-YL-BUTAN-2-ONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)CCN1C=CN=C1

Technology Process of 4-Imidazol-1-yl-butan-2-one

There total 4 articles about 4-Imidazol-1-yl-butan-2-one 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: 93.0%

1H-imidazole (288-32-4) + methyl vinyl ketone (78-94-4,25038-87-3) → 4-(1H-imidazol-1-yl)-2-butanone (59543-81-6)

Guidance literature:

With aluminum oxide; cerium(III) chloride; sodium iodide; at 35 ℃; for 24h;

DOI:10.1021/jo048329g

Reference yield: 65.0%

1H-imidazole (288-32-4) + 4-chloro-2-butanone (6322-49-2) → 4-(1H-imidazol-1-yl)-2-butanone (59543-81-6)

Guidance literature:

In acetonitrile; at 80 ℃; for 12h;

Reference yield: 54.0%

1H-4(5)-nitroimidazole (3034-38-6) + methyl vinyl ketone (78-94-4,25038-87-3) → 4-(1H-imidazol-1-yl)-2-butanone (59543-81-6) + 4-(4-nitro-1H-imidazol-1-yl)butan-2-one

Guidance literature:

With 1H-imidazole; In dimethyl sulfoxide; at 70 ℃; for 1h;

DOI:10.1055/s-2007-983816

upstream raw materials:

1H-imidazole

methyl vinyl ketone

1H-4⁽⁵⁾-nitroimidazole

formaldehyd

Downstream raw materials:

((4R,5R)-2-(2-(1H-imidazol-1-yl)ethyl)-2-methyl-1,3-dioxolane-4,5-diyl)bis(diphenylmethanol)

(4R,5R)-1-(2-(4,5-bis(hydroxydiphenylmethyl)-2-methyl-1,3-dioxolan-2-yl)ethyl)-3-methyl-1H-imidazol-3-ium iodide

(4R,5R)-1-(2-(4,5-bis(hydroxydiphenylmethyl)-2-methyl-1,3-dioxolan-2-yl)ethyl)-3-methyl-1H-imidazol-3-ium tetrafluoroborate

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