5-Hexenyl isothiocyanate

Base Information

• Chemical Name: 5-Hexenyl isothiocyanate
• CAS No.: 49776-81-0
• Molecular Formula: C7H11NS
• Molecular Weight: 141.2339
• UNII: G1Q3G6DQPO
• DSSTox Substance ID: DTXSID90198041
• Nikkaji Number: J634.912I
• Wikidata: Q27278609
• Pharos Ligand ID: N7FKPY55653Y
• Metabolomics Workbench ID: 48193
• ChEMBL ID: CHEMBL3593944

Synonyms:1-hexene, 6-isothiocyanato-;5-HeITC;5-hexenyl isothiocyanate;6-isothiocyanato-1-hexene

Chemical Property of 5-Hexenyl isothiocyanate

Chemical Property:

• Vapor Pressure: 0.245mmHg at 25°C
• Boiling Point: 213°C at 760 mmHg
• Flash Point: 78.9°C
• Density: 0.89g/cm³
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 141.06122053
• Heavy Atom Count: 9
• Complexity: 114

Purity/Quality:

98% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C=CCCCCN=C=S

Technology Process of 5-Hexenyl isothiocyanate

There total 2 articles about 5-Hexenyl isothiocyanate 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:

6-Bromo-1-hexene (2695-47-8) → 5-hexenyl isothiocyanate (49776-81-0)

Guidance literature:

Multi-step reaction with 2 steps

1: N,N-dimethyl-formamide / 1.5 h / 100 °C

2: sodium iodide; calcium carbonate / N,N-dimethyl-formamide / 2 h / Reflux

With N,N-dimethyl-formamide; calcium carbonate; sodium iodide; In N,N-dimethyl-formamide;

DOI:10.1021/acs.jnatprod.5b00272

Reference yield:

6-thiocyanatohex-1-ene (31246-84-1) → 5-hexenyl isothiocyanate (49776-81-0)

Guidance literature:

With calcium carbonate; sodium iodide; In N,N-dimethyl-formamide; for 2h; Reflux;

DOI:10.1021/acs.jnatprod.5b00272

Reference yield: 72.0%

methylthiol (74-93-1) + 5-hexenyl isothiocyanate (49776-81-0) → 6-(methylthio)hexyl isothiocyanate (4430-39-1)

Guidance literature:

With tert.-butylhydroperoxide; In methanol; at 20 ℃; for 9h;

DOI:10.1021/acs.jnatprod.5b00272

upstream raw materials:

6-Bromo-1-hexene

6-thiocyanatohex-1-ene

Downstream raw materials:

6-(methylthio)hexyl isothiocyanate

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