3-Pentanethiol

Base Information

• Chemical Name: 3-Pentanethiol
• CAS No.: 616-31-9
• Molecular Formula: C5H12 S
• Molecular Weight: 104.216
• European Community (EC) Number: 210-476-3
• UNII: 43Q9692OIT
• DSSTox Substance ID: DTXSID70210598
• Nikkaji Number: J100.768H
• Wikidata: Q27258664
• Mol file: 616-31-9.mol

Synonyms:Pentane-3-thiol;3-Pentanethiol;616-31-9;UNII-43Q9692OIT;43Q9692OIT;EINECS 210-476-3;3-PENTYL MERCAPTAN;FEMA NO. 4694;J100.768H;3-pentane thiol;1-Ethylpropyl hydrosulfide;SCHEMBL24492;1-Ethylpropyl hydrosulfide #;DTXSID70210598;AKOS009254789;CS-0253155;FT-0626218;FT-0655270;EN300-62572;Q27258664

Chemical Property of 3-Pentanethiol

Chemical Property:

• Vapor Pressure: 35mmHg at 25°C
• Melting Point: -110.8°C
• Refractive Index: 1.4421
• Boiling Point: 105°C at 760 mmHg
• Flash Point: 15°C
• Density: 0.83g/cm³
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 104.06597156
• Heavy Atom Count: 6
• Complexity: 23.1

Purity/Quality:

98%min ^*data from raw suppliers

PENTANE-3-THIOL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(CC)S

Technology Process of 3-Pentanethiol

There total 14 articles about 3-Pentanethiol 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: 71.0%

toluene-4-sulfonic acid 1-ethyl-propyl ester (950-25-4) → pentane-3-thiol (616-31-9)

Guidance literature:

toluene-4-sulfonic acid 1-ethyl-propyl ester; With potassium thioacetate; In N,N-dimethyl-formamide; at 80 ℃; for 2h;

With lithium aluminium tetrahydride; In diethyl ether; at 0 - 20 ℃; for 2h;

Reference yield: 21.0%

2-(chloromethyl)thiirane (3221-15-6) + methyllithium (917-54-4) → pentane-3-thiol (616-31-9) + allylmethyl sulfide (10152-76-8) + 2-ethylthiirane (3195-86-6)

Guidance literature:

With copper(l) iodide; In diethyl ether; at -15 ℃; Inert atmosphere;

DOI:10.1134/S1070428010120080

Reference yield: 5.0%

3-bromopentane (1809-10-5) → pentane-3-thiol (616-31-9)

Guidance literature:

3-bromopentane; With thiourea; In ethanol; for 2h; Heating / reflux;

With sodium hydroxide; water; at 20 ℃; for 18h;

upstream raw materials:

2-pentanol

bis-(1-ethyl-propyl)-disulfide

3-chloropentane

thiourea

Downstream raw materials:

pentamide

(1-ethyl-propyl)-(2,4-dinitro-phenyl)-sulfide

Refernces

• 1、 Polster, Johannes,Schieberle, Peter. "Structure-odor correlations in homologous series of alkanethiols and attempts to predict odor thresholds by 3d-qsar studies". . p. 1419 - 1432. Retrieved 2015/03/05.
• 2、 -. "N-[(4,5-DIPHENYL-2-THIENYL)METHYL]SULFONAMIDE DERIVATIVES, PREPARATION THEREOF AND THEIR THERAPEUTIC APPLICATION". Page/Page column 10. . Retrieved 2008/06/13.