6-Heptenenitrile

Base Information

• Chemical Name: 6-Heptenenitrile
• CAS No.: 5048-25-9
• Molecular Formula: C7H11N
• Molecular Weight: 109.171
• Hs Code.: 2926909090
• European Community (EC) Number: 625-593-9
• DSSTox Substance ID: DTXSID60399821
• Nikkaji Number: J922.180H
• Wikidata: Q82202578
• Mol file: 5048-25-9.mol

Synonyms:6-Heptenenitrile;Hept-6-enenitrile;5048-25-9;MFCD00151804;6-Cyano-1-hexene;6-Heptenenitrile, 98%;SCHEMBL151637;DTXSID60399821;AKOS016016618;FT-0621148

Chemical Property of 6-Heptenenitrile

Chemical Property:

• Vapor Pressure: 0.386mmHg at 25°C
• Refractive Index: n20/D 1.433(lit.)
• Boiling Point: 197 °C at 760 mmHg
• Flash Point: 79.4 °C
• PSA: 23.79000
• Density: 0.819 g/cm³
• LogP: 2.25638
• Storage Temp.: 2-8°C
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 109.089149355
• Heavy Atom Count: 8
• Complexity: 96.2

Purity/Quality:

98%Min ^*data from raw suppliers

6-Heptenenitrile 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-43
• Safety Statements: 36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C=CCCCCC#N

Technology Process of 6-Heptenenitrile

There total 2 articles about 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:

7-bromo-heptanonitrile (20965-27-9) → heptanenitrile (629-08-3) + 6-cyano-1-hexene (5048-25-9)

Guidance literature:

7-bromo-heptanonitrile; With n-Undecane; C₁₆H₃₆B^(1-)*ClMg⁽¹⁺⁾; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; In tetrahydrofuran; at 0 ℃; for 1h; Inert atmosphere;

With iron(III)-acetylacetonate; In tetrahydrofuran; at 0 - 25 ℃; for 7h; Inert atmosphere;

DOI:10.1002/anie.201202797

Reference yield:

tributyl borane (122-56-5) + 7-bromo-heptanonitrile (20965-27-9) + methylmagnesium bromide (75-16-1) → undecanenitrile (2244-07-7) + heptanenitrile (629-08-3) + 6-cyano-1-hexene (5048-25-9) + caprylnitrile (124-12-9)

Guidance literature:

tributyl borane; methylmagnesium bromide; In tetrahydrofuran; at 0 - 25 ℃; for 1.5h; Inert atmosphere;

7-bromo-heptanonitrile; With n-Undecane; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; In tetrahydrofuran; at 0 ℃; for 1h; Inert atmosphere;

With iron(III)-acetylacetonate; In tetrahydrofuran; at 0 - 25 ℃; for 7h; Inert atmosphere;

DOI:10.1002/anie.201202797

Reference yield: 91.0%

6-cyano-1-hexene (5048-25-9) + di(4-tosyl)amine (3695-00-9) → N,N'-(6-cyanohexane-1,2-diyl)bis(4-methyl-N-tosylbenzenesulfonamide) (1374869-74-5)

Guidance literature:

With [bis(acetoxy)iodo]benzene; In dichloromethane; at 50 ℃; for 12h;

DOI:10.1002/asia.201101025

upstream raw materials:

tributyl borane

7-bromo-heptanonitrile

methylmagnesium bromide

Downstream raw materials:

1-butylene

ethene

1-penten

(E)-Dec-6-enenitrile

Refernces