2,2'-(1,3,5-Trimethylcyclohex-4-ene-1,3-diyl)diacetonitrile

Base Information

• Chemical Name: 2,2'-(1,3,5-Trimethylcyclohex-4-ene-1,3-diyl)diacetonitrile
• CAS No.: 87614-63-9
• Molecular Formula: C13H14N2
• Molecular Weight: 198.26400
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID80698449
• Mol file: 87614-63-9.mol

Synonyms:87614-63-9;DTXSID80698449;2,2'-(1,3,5-Trimethylcyclohex-4-ene-1,3-diyl)diacetonitrile

Chemical Property of 2,2'-(1,3,5-Trimethylcyclohex-4-ene-1,3-diyl)diacetonitrile

Chemical Property:

• PSA: 47.58000
• LogP: 2.74396
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 202.146998583
• Heavy Atom Count: 15
• Complexity: 376

Purity/Quality:

98%Min ^*data from raw suppliers

2,4-BIS(CYANOMETHYL)MESITYLENE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(CC(C1)(C)CC#N)(C)CC#N

Technology Process of 2,2'-(1,3,5-Trimethylcyclohex-4-ene-1,3-diyl)diacetonitrile

There total 6 articles about 2,2'-(1,3,5-Trimethylcyclohex-4-ene-1,3-diyl)diacetonitrile 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%

2,4-bis(chloromethyl)mesitylene (1585-17-7) + sodium cyanide (143-33-9,25596-52-5) → 2,2'-(2,4,6-trimethyl-1,3-phenylene)diacetonitrile (87614-63-9)

Guidance literature:

In dimethyl sulfoxide;

DOI:10.1055/s-2007-965938 DOI:10.1039/b703656f

Reference yield: 76.0%

sodium cyanide (143-33-9,25596-52-5) + 2,4-bis(bromomethyl)-1,3,5-trimethylbenzene (55231-61-3) → 2,2'-(2,4,6-trimethyl-1,3-phenylene)diacetonitrile (87614-63-9)

Guidance literature:

In methanol; water; for 5h; Heating;

DOI:10.1016/j.tet.2006.09.060

Reference yield: 29.0%

2,4-bis(chloromethyl)mesitylene (1585-17-7) + sodium cyanide (143-33-9,25596-52-5) → 2,4-bis-aminomethyl-1,3,5-trimethyl-benzene (3539-06-8) + 2,2'-(2,4,6-trimethyl-1,3-phenylene)diacetonitrile (87614-63-9) + 3-amino-2,4,6-trimethylphenylacetonitrile (205517-04-0)

Guidance literature:

2,4-bis(chloromethyl)mesitylene; sodium cyanide; In dimethyl sulfoxide; at 20 ℃; for 12h;

With sodium azide; at 80 ℃; for 3h;

With water; triphenylphosphine; In tetrahydrofuran; for 4h; Heating;

DOI:10.1021/jm9900063

upstream raw materials:

2,4-bis(chloromethyl)mesitylene

potassium cyanide

sodium cyanide

2,4-bis(bromomethyl)-1,3,5-trimethylbenzene

Downstream raw materials:

2,2'-(2,4,6-trimethyl-1,3-phenylene)diacetic acid

3-amino-2,4,6-trimethylphenylacetonitrile

3,3'-(2,4,6-trimethyl-1,3-phenylene)dipropan-1-ol

1,3,5-trimethyl-2,4-bis(2-hydroxyethyl)benzene