3-Cyclobutyl-3-oxopropanenitrile

Base Information

• Chemical Name: 3-Cyclobutyl-3-oxopropanenitrile
• CAS No.: 118431-89-3
• Molecular Formula: C7H9NO
• Molecular Weight: 123.15200
• Hs Code.: 2926909090
• European Community (EC) Number: 967-362-8
• DSSTox Substance ID: DTXSID50551370
• Nikkaji Number: J3.151.274C
• Wikidata: Q82430998
• Mol file: 118431-89-3.mol

Synonyms:3-cyclobutyl-3-oxopropanenitrile;118431-89-3;3-CYCLOBUTYL-3-OXO-PROPIONITRILE;3-cyclobutyl-3-oxopropionitrile;MFCD07787182;SCHEMBL239077;DTXSID50551370;BAJYSJUMDLMTGH-UHFFFAOYSA-N;3-(Cyclobutyl)-3-oxopropionitrile;beta-Cyclobutyl-beta-oxopropionitrile;AKOS009236566;PB22087;AS-42147;SY042131;CS-0045542;EN300-60977;A893169;J-512366

Chemical Property of 3-Cyclobutyl-3-oxopropanenitrile

Chemical Property:

• Boiling Point: 118-121 °C(Press: 11 Torr)
• PKA: 9.77±0.20(Predicted)
• PSA: 40.86000
• Density: 1.098±0.06 g/cm3(Predicted)
• LogP: 1.26928
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 123.068413911
• Heavy Atom Count: 9
• Complexity: 161

Purity/Quality:

97% ^*data from raw suppliers

3-Cyclobutyl-3-oxopropanenitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC(C1)C(=O)CC#N

Technology Process of 3-Cyclobutyl-3-oxopropanenitrile

There total 5 articles about 3-Cyclobutyl-3-oxopropanenitrile 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: 100.0%

ethyl cyclobutylcarboxylate (14924-53-9) + acetonitrile (75-05-8,26809-02-9) → β-Cyclobutyl-β-oxopropionitrile (118431-89-3)

Guidance literature:

acetonitrile; With n-butyllithium; In tetrahydrofuran; hexane; at -78 ℃; for 1.5h;

ethyl cyclobutylcarboxylate; In tetrahydrofuran; hexane; at -78 - -45 ℃; for 3.33333h;

Reference yield: 85.0%

methyl cyclobutanecarboxylate (765-85-5) + acetonitrile (75-05-8,26809-02-9) → β-Cyclobutyl-β-oxopropionitrile (118431-89-3)

Guidance literature:

With lithium diisopropyl amide; In tetrahydrofuran; at -78 ℃; for 2h; Inert atmosphere;

DOI:10.1055/s-0032-1317935

Reference yield: 77.0%

4-methoxybenzylhydrazine (140-69-2) → 5-Cyclobutyl-2-(4-methoxy-benzyl)-2H-pyrazol-3-ylamine + β-Cyclobutyl-β-oxopropionitrile (118431-89-3)

Guidance literature:

In ethanol; ethyl acetate;

upstream raw materials:

2-cyano-3-cyclobutyl-3-oxo-propionic acid ethyl ester

4-methoxybenzylhydrazine

ethyl cyclobutylcarboxylate

acetonitrile

Downstream raw materials:

5-cyclobutyl-3-amino-1H-pyrazole

1-tert-butyl-3-cyclobutyl-1H-pyrazol-5-amine

5-cyclobutylisoxazol-3-ylamine