2-(4-Ethoxyphenyl)-3-methylbutanenitrile

Base Information

• Chemical Name: 2-(4-Ethoxyphenyl)-3-methylbutanenitrile
• CAS No.: 120352-98-9
• Molecular Formula: C₁₃H₁₇NO
• Molecular Weight: 203.284
• DSSTox Substance ID: DTXSID30557911
• Mol file: 120352-98-9.mol

Synonyms:2-(4-ethoxyphenyl)-3-methylbutanenitrile;120352-98-9;Benzeneacetonitrile, 4-ethoxy-alpha-(1-methylethyl)- (9CI);DTXSID30557911;AKOS015150936

Chemical Property of 2-(4-Ethoxyphenyl)-3-methylbutanenitrile

Chemical Property:

• Boiling Point: 314.8±25.0 °C(Predicted)
• PSA: 33.02000
• Density: 0.983±0.06 g/cm3(Predicted)
• LogP: 3.34848
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 203.131014166
• Heavy Atom Count: 15
• Complexity: 220

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC1=CC=C(C=C1)C(C#N)C(C)C

Technology Process of 2-(4-Ethoxyphenyl)-3-methylbutanenitrile

There total 1 articles about 2-(4-Ethoxyphenyl)-3-methylbutanenitrile 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: 77.0%

4-ethoxyphenylacetonitrile (6775-77-5) + isopropyl bromide (75-26-3) → 2-(4-Ethoxy-phenyl)-3-methyl-butyronitrile (120352-98-9)

Guidance literature:

With sodium amide;

DOI:10.1248/cpb.36.4103

Reference yield:

2-(4-Ethoxy-phenyl)-3-methyl-butyronitrile (120352-98-9) → 2-(4-Ethoxy-phenyl)-2-isopropyl-5-{[3-(3-methoxy-phenoxy)-propyl]-methyl-amino}-pentanenitrile (120352-43-4)

Guidance literature:

Multi-step reaction with 5 steps

1: NaNH₂

2: aq. (COOH)2

3: methanol / 2.5 h / Heating

4: NaBH₄ / methanol / 1 h / Ambient temperature

5: 2.) NaBH₄ / 1.) MeOH, 1.5 h, reflux; 2.) MeOH, 0.5 h, RT

With sodium tetrahydroborate; oxalic acid; sodium amide; In methanol;

DOI:10.1248/cpb.36.4103

Reference yield:

2-(4-Ethoxy-phenyl)-3-methyl-butyronitrile (120352-98-9) → 2-(4-Ethoxy-phenyl)-2-isopropyl-5-[(E)-3-(3-methoxy-phenoxy)-propylimino]-pentanenitrile

Guidance literature:

Multi-step reaction with 3 steps

1: NaNH₂

2: aq. (COOH)2

3: methanol / 2.5 h / Heating

With oxalic acid; sodium amide; In methanol;

DOI:10.1248/cpb.36.4103

upstream raw materials:

4-ethoxyphenylacetonitrile

isopropyl bromide

Downstream raw materials:

2-(4-Ethoxy-phenyl)-2-isopropyl-5-oxo-pentanenitrile

2-(4-Ethoxy-phenyl)-2-isopropyl-5-[3-(3-methoxy-phenoxy)-propylamino]-pentanenitrile

2-(4-Ethoxy-phenyl)-2-isopropyl-5-{[3-(3-methoxy-phenoxy)-propyl]-methyl-amino}-pentanenitrile