2-Heptanethiol

Base Information

• Chemical Name: 2-Heptanethiol
• CAS No.: 628-00-2
• Molecular Formula: C7H16S
• Molecular Weight: 132.27
• Hs Code.: 2930909090
• European Community (EC) Number: 613-083-9
• UNII: LD4W307RIH
• DSSTox Substance ID: DTXSID90978461
• Nikkaji Number: J96.093D
• Wikidata: Q27282921
• Metabolomics Workbench ID: 45411
• Mol file: 628-00-2.mol

Synonyms:2-heptanethiol

Chemical Property of 2-Heptanethiol

Chemical Property:

• Vapor Pressure: 2.47mmHg at 25°C
• Melting Point: -141°C
• Refractive Index: 1.446
• Boiling Point: 165.4 °C at 760 mmHg
• Flash Point: 43 °C
• PSA: 38.80000
• Density: 0.834 g/cm³
• LogP: 2.88500
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 132.09727168
• Heavy Atom Count: 8
• Complexity: 43.7

Purity/Quality:

99%, ^*data from raw suppliers

2-HEPTANETHIOL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Thiols
• Canonical SMILES: CCCCCC(C)S

Technology Process of 2-Heptanethiol

There total 9 articles about 2-Heptanethiol 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: 82.0%

2-(acetylthio)heptane (76790-71-1) → heptane-2-thiol (628-00-2)

Guidance literature:

With lithium aluminium tetrahydride; In diethyl ether; at -10 - 20 ℃; for 2h;

DOI:10.1021/jf035008h

Reference yield: 40.0%

2-heptyltoluene-p-sulphonate (5011-57-4) → heptane-2-thiol (628-00-2)

Guidance literature:

With sodium hydrogensulfide; In N,N-dimethyl-formamide; at 80 ℃; for 2h;

DOI:10.1021/jf035008h

Reference yield:

2-Heptanol (52390-72-4,543-49-7) → heptane-2-thiol (628-00-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 76 percent / pyridine / 0 - 20 °C

2: 40 percent / NaHS*H₂O / dimethylformamide / 2 h / 80 °C

With pyridine; sodium hydrogensulfide; In N,N-dimethyl-formamide;

DOI:10.1021/jf035008h

upstream raw materials:

1-Heptene

diethyltetrasulfane

2-iodoheptane

2-bromoheptane

Downstream raw materials:

C₁₅H₂₈S₃

2-(methylthio)heptane

C₁₄H₂₇NOS

Refernces

• 1、 Simian, Herve,Robert, Fabien,Blank, Imre. "Identification and Synthesis of 2-Heptanethiol, a New Flavor Compound Found in Bell Peppers". . p. 306 - 310. Retrieved 2007/10/03.