3-Methyl-2-(3,4,5-trimethoxyphenyl)butanenitrile

Base Information

• Chemical Name: 3-Methyl-2-(3,4,5-trimethoxyphenyl)butanenitrile
• CAS No.: 36622-33-0
• Molecular Formula: C14H19 N O3
• Molecular Weight: 249.31
• Hs Code.: 2926909090
• European Community (EC) Number: 253-134-9
• DSSTox Substance ID: DTXSID80957886
• Nikkaji Number: J332.328E
• Mol file: 36622-33-0.mol

Synonyms:36622-33-0;3-methyl-2-(3,4,5-trimethoxyphenyl)butanenitrile;2-(3,4,5-Trimethoxyphenyl)-3-methylbutyronitrile;3,4,5-Trimethoxy-alpha-(1-methylethyl)phenylacetonitrile;EINECS 253-134-9;SCHEMBL9039805;DTXSID80957886;BATQRRPXKXQYAX-UHFFFAOYSA-N;AKOS015924577;NS00057481;3-methyl-2-(3,4,5-trimethoxyphenyl)butyronitrile;W-106601

Chemical Property of 3-Methyl-2-(3,4,5-trimethoxyphenyl)butanenitrile

Chemical Property:

• Boiling Point: 357.9°Cat760mmHg
• Flash Point: 136.9°C
• PSA: 51.48000
• Density: 1.046g/cm³
• LogP: 2.97558
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 249.13649347
• Heavy Atom Count: 18
• Complexity: 283

Purity/Quality:

98%min ^*data from raw suppliers

3-METHYL-2-(3,4,5-TRIMETHOXYPHENYL)BUTANENITRILE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Methyl-2-(3,4,5-trimethoxyphenyl)butanenitrile

There total 2 articles about 3-Methyl-2-(3,4,5-trimethoxyphenyl)butanenitrile 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:

2-(3,4,5-trimethoxyphenyl)acetonitrile (13338-63-1) + isopropyl bromide (75-26-3) → α-isopropyl-3,4,5-trimethoxybenzenacetonitrilie (36622-33-0)

Guidance literature:

With sodium amide; Yield given. Multistep reaction; 1.) THF, 0.5 h, room temp. 2.) THF, 4 h, room temp.;

DOI:10.1248/cpb.36.373

Reference yield:

→ α-isopropyl-3,4,5-trimethoxybenzenacetonitrilie (36622-33-0)

Guidance literature:

3,4,5-Trimethoxy-benzylcyanid, i-PrBr, NaNH2;

Reference yield:

N-(3-chloropropyl)-3,4-dimethoxy-N-methylphenethylamine (36770-74-8) + α-isopropyl-3,4,5-trimethoxybenzenacetonitrilie (36622-33-0) → α-Isopropyl-α-[(N-methyl-N-homoveratryl)-amino-γ-propyl]-3,4,5-trimethoxyphenylacetonitrile

Guidance literature:

With potassium hydroxide; tetra-(n-butyl)ammonium iodide;

upstream raw materials:

2-(3,4,5-trimethoxyphenyl)acetonitrile

isopropyl bromide

Downstream raw materials:

α-(3,3-diethoxypropyl)-α-isopropyl-3,4,5-trimethoxybenzeneacetonitrile

α-(2,2-diethoxyethyl)-α-isopropyl-3,4,5-trimethoxybenzeneacetonitrile

α-(2-formylethyl)-α-isopropyl-3,4,5-trimethoxybenzeneacetonitrile

α-(formylmethyl)-α-isopropyl-3,4,5-trimethoxybenzeneacetonitrile