2-Octanethiol

Base Information

• Chemical Name: 2-Octanethiol
• CAS No.: 3001-66-9
• Deprecated CAS: 10435-81-1
• Molecular Formula: C8H18S
• Molecular Weight: 146.297
• Hs Code.: 2930909090
• European Community (EC) Number: 221-086-8,246-774-5
• NSC Number: 522669
• DSSTox Substance ID: DTXSID70871002
• Nikkaji Number: J205.293H
• Mol file: 3001-66-9.mol

Synonyms:2-OCTANETHIOL;octane-2-thiol;3001-66-9;sec-Octanethiol;25265-79-6;EINECS 221-086-8;EINECS 246-774-5;NSC 522669;2-Octylthiol;NSC522669;C(CCCC)CC(C)S;SCHEMBL297142;DTXSID70871002;AKOS009286112;NSC-522669;FT-0652056;EN300-1289079;A820144;A834546

Chemical Property of 2-Octanethiol

Chemical Property:

• Vapor Pressure: 0.827mmHg at 25°C
• Melting Point: -79°C
• Refractive Index: 1.449
• Boiling Point: 188.4 °C at 760 mmHg
• PKA: 10.97±0.25(Predicted)
• Flash Point: 55.7 °C
• PSA: 38.80000
• Density: 0.835 g/cm³
• LogP: 3.27510
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 146.11292175
• Heavy Atom Count: 9
• Complexity: 52.5

Purity/Quality:

97% ^*data from raw suppliers

2-OCTANETHIOL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCC(C)S

Technology Process of 2-Octanethiol

There total 19 articles about 2-Octanethiol 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: 93.0%

2-bromooctane (557-35-7,60251-57-2) → octane-2-thiol (3001-66-9)

Guidance literature:

2-bromooctane; With thiourea; In ethanol; for 24h; Heating;

With potassium hydroxide;

DOI:10.1021/ma030520p

Reference yield: 70.0%

2-Octyl tosylate (1028-12-2) → octane-2-thiol (3001-66-9)

Guidance literature:

With hydrosulfide exchange resin (from Amberlite IRA-400); triethylamine hydrochloride; sodium iodide; In methanol; at 50 ℃; for 6h;

DOI:10.1055/s-1995-3929

Reference yield:

oct-1-ene (111-66-0,25068-25-1) + hydrogen sulfide (7783-06-4) → di-n-octyl sulfide (2690-08-6) + octane-2-thiol (3001-66-9)

Guidance literature:

at 180°C;

DOI:10.1021/ja01277a045

upstream raw materials:

2-hexyl thiirane

2-bromooctane

oct-1-ene

diethyltetrasulfane

Downstream raw materials:

(+/-)-2-(2,4-dinitro-phenylsulfanyl)-octane

Isobutyronitrile

2,2,3,3-tetramethylsuccinonitrile

(1-methylheptyl)disulfide