Tert-butyl (3-oxobutyl)carbamate

Base Information

• Chemical Name: Tert-butyl (3-oxobutyl)carbamate
• CAS No.: 54614-95-8
• Molecular Formula: C9H17NO3
• Molecular Weight: 187.239
• Hs Code.: 2922390090
• European Community (EC) Number: 871-142-6
• Nikkaji Number: J2.589.590H
• Mol file: 54614-95-8.mol

Synonyms:54614-95-8;tert-butyl (3-oxobutyl)carbamate;N-BOC-4-AMINO-2-BUTANONE;tert-butyl N-(3-oxobutyl)carbamate;(3-Oxo-butyl)-carbamic acid tert-butyl ester;4-(Boc-amino)-2-butanone;tert-butyl 3-oxobutylcarbamate;MFCD14539579;SCHEMBL4001822;tert-butyl(3-oxobutyl)carbamate;t-butyl (3-oxobutyl)-carbamate;KMENCUFZHDXKNM-UHFFFAOYSA-N;AKOS022279261;AS-36718;SY258000;CS-0154048;FT-0744492;EN300-1272610;A924101

Chemical Property of Tert-butyl (3-oxobutyl)carbamate

Chemical Property:

• Boiling Point: 289.1±23.0 °C(Predicted)
• PKA: 12.29±0.46(Predicted)
• PSA: 55.40000
• Density: 1.003±0.06 g/cm3(Predicted)
• LogP: 1.88110
• Storage Temp.: 2-8°C
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 187.12084340
• Heavy Atom Count: 13
• Complexity: 194

Purity/Quality:

97% ^*data from raw suppliers

N-Boc-4-amino-2-butanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(=O)CCNC(=O)OC(C)(C)C

Technology Process of Tert-butyl (3-oxobutyl)carbamate

There total 13 articles about Tert-butyl (3-oxobutyl)carbamate 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: 90.0%

tert-butyl benzyloxy(3-oxobutyl)carbamate (1033064-97-9) → (3-Oxo-butyl)-carbamic acid tert-butyl ester (54614-95-8)

Guidance literature:

With hydrogen; nickel; In water; ethyl acetate; acetone; at 20 ℃; for 1h;

DOI:10.1039/b800130h

Reference yield: 88.0%

4-(N-(tert-butyloxycarbonyl)amino)-2-butanol (167216-30-0) → (3-Oxo-butyl)-carbamic acid tert-butyl ester (54614-95-8)

Guidance literature:

With N-chloro-succinimide; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; tetrabutylammomium bromide; sodium hydrogencarbonate; potassium carbonate; In chloroform; water; at 20 ℃; for 18h;

Reference yield: 87.0%

methylmagnesium bromide (75-16-1) + [2-(methoxy-methyl-carbamoyl)-ethyl]-carbamic acid tert-butyl ester (142570-56-7) → (3-Oxo-butyl)-carbamic acid tert-butyl ester (54614-95-8)

Guidance literature:

In tetrahydrofuran; at -78 - 0 ℃; for 1.5h; Inert atmosphere;

DOI:10.1002/anie.201511433

upstream raw materials:

levulinic acid

tert-butyl alcohol

di-tert-butyl dicarbonate

β-alanine methylester hydrochloride

Downstream raw materials:

4-(N-(tert-butyloxycarbonyl)amino)-2-butanol