6-Methyl-6-heptenenitrile

Base Information

• Chemical Name: 6-Methyl-6-heptenenitrile
• CAS No.: 6887-97-4
• Molecular Formula: C₈H₁₃N
• Molecular Weight: 123.198
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID90501692
• Wikidata: Q82354211
• Mol file: 6887-97-4.mol

Synonyms:6-METHYL-6-HEPTENENITRILE;6-Methylhept-6-enenitrile;6887-97-4;MFCD00671841;DTXSID90501692;AKOS016016607

Chemical Property of 6-Methyl-6-heptenenitrile

Chemical Property:

• Vapor Pressure: 0.158mmHg at 25°C
• Boiling Point: 214.1°C at 760 mmHg
• Flash Point: 89.5°C
• PSA: 23.79000
• Density: 0.827g/cm³
• LogP: 2.64648
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 123.104799419
• Heavy Atom Count: 9
• Complexity: 127

Purity/Quality:

97% ^*data from raw suppliers

6-Methyl-6-heptenenitrile 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F,T
• Hazard Codes: F,T

MSDS Files:

Useful:

• Canonical SMILES: CC(=C)CCCCC#N

Technology Process of 6-Methyl-6-heptenenitrile

There total 4 articles about 6-Methyl-6-heptenenitrile 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:

5-methylhex-5-en-1-ol (5212-80-6) → 6-Methylhept-6-enenitrile (6887-97-4)

Guidance literature:

Multi-step reaction with 2 steps

1: Et₃N / CH₂Cl₂ / 4 h / 20 °C

2: dimethylsulfoxide / 24 h / 20 °C

With triethylamine; In dichloromethane; dimethyl sulfoxide; 1: Tosylation / 2: Substitution;

DOI:10.1039/a909300a

Reference yield:

5-hexyl-1-ol (928-90-5) → 6-Methylhept-6-enenitrile (6887-97-4)

Guidance literature:

Multi-step reaction with 3 steps

1: 100 percent / zirconocene dichloride / 1,2-dichloro-ethane; hexane / 22 h / 20 °C

2: Et₃N / CH₂Cl₂ / 4 h / 20 °C

3: dimethylsulfoxide / 24 h / 20 °C

With zirconocene dichloride; triethylamine; In hexane; dichloromethane; dimethyl sulfoxide; 1,2-dichloro-ethane; 1: Addition / 2: Tosylation / 3: Substitution;

DOI:10.1039/a909300a

Reference yield:

5-Methylhex-5-enyl toluene-p-sulfonate (7228-12-8) + sodium cyanide (143-33-9,25596-52-5) → 6-Methylhept-6-enenitrile (6887-97-4)

Guidance literature:

In dimethyl sulfoxide; at 20 ℃; for 24h;

DOI:10.1039/a909300a

upstream raw materials:

5-Methylhex-5-enyl toluene-p-sulfonate

potassium cyanide

sodium cyanide

5-methylhex-5-en-1-ol

Downstream raw materials:

6-methyl-hept-6-enoic acid

Refernces