Heptane-4-thione

Base Information

• Chemical Name: Heptane-4-thione
• CAS No.: 7740-31-0
• Molecular Formula: C7H14S
• Molecular Weight: 130.254
• DSSTox Substance ID: DTXSID90558904
• Nikkaji Number: J522.043B
• Wikidata: Q82441378
• Mol file: 7740-31-0.mol

Synonyms:4-Heptanethione;Heptane-4-thione;7740-31-0;Dipropyl thioketone;SCHEMBL4019230;DTXSID90558904

Chemical Property of Heptane-4-thione

Chemical Property:

• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 130.08162162
• Heavy Atom Count: 8
• Complexity: 58.8

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(=S)CCC

Technology Process of Heptane-4-thione

There total 2 articles about Heptane-4-thione 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:

2,2-dipropyl-1,3-dithiolane-1-oxide → heptane-4-thione (7740-31-0) + ethene (74-85-1)

Guidance literature:

flash vacuum pyrolysis;

DOI:10.3891/acta.chem.scand.51-0527

Reference yield:

2-methyl-3-phenyl-5,5-dipropyl-1,4,2-oxathiazolidine → heptane-4-thione (7740-31-0) + C-phenyl-N-methylnitrone (3376-23-6,7372-59-0,59862-60-1)

Guidance literature:

In chloroform-d1; at 25 ℃; Equilibrium constant;

DOI:10.1021/ja00143a008

Reference yield: 92.0%

heptane-4-thione (7740-31-0) + 2-diazo-1,3-diphenylpropane-1,3-dione (2085-31-6) → 5,6-diphenyl-2,2-dipropyl-[1,3]oxathiin-4-one

Guidance literature:

In toluene; Heating;

DOI:10.1002/hc.1095

Downstream raw materials:

4-(1-Vinyl-cyclohexyl)-heptane-4-thiol

4-(2-Methylene-cyclohexyl)-heptane-4-thiol