1,5-Dithiacyclooctan-3-ol

Base Information

• Chemical Name: 1,5-Dithiacyclooctan-3-ol
• CAS No.: 86944-00-5
• Molecular Formula: C₆H₁₂OS₂
• Molecular Weight: 164.293
• Hs Code.: 2934999090
• European Community (EC) Number: 632-982-7
• DSSTox Substance ID: DTXSID40357585
• Nikkaji Number: J441.052A
• Wikidata: Q82137547
• Mol file: 86944-00-5.mol

Synonyms:1,5-Dithiacyclooctan-3-ol;1,5-Dithiocan-3-ol;86944-00-5;3-hydroxy-1,5-dithiacyclooctane;1,5-dithiacyclooctane-3-ol;SCHEMBL756745;DTXSID40357585;WUMSAPPXLGVSSD-UHFFFAOYSA-N;AKOS015913368;1,5-Dithiacyclooctan-3-ol, technical grade, 90%

Chemical Property of 1,5-Dithiacyclooctan-3-ol

Chemical Property:

• Vapor Pressure: 7.42E-05mmHg at 25°C
• Refractive Index: n20/D 1.597(lit.)
• Boiling Point: 147oC/2 mmHg(lit.)
• Flash Point: 113oC
• PSA: 70.83000
• Density: 1.272 g/mL at 25oC(lit.)
• LogP: 1.21740
• XLogP3: 1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 164.03295735
• Heavy Atom Count: 9
• Complexity: 69.5

Purity/Quality:

98%,99%, ^*data from raw suppliers

1,5-Dithiacyclooctan-3-ol technical grade, 90% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1CSCC(CSC1)O

Technology Process of 1,5-Dithiacyclooctan-3-ol

There total 2 articles about 1,5-Dithiacyclooctan-3-ol 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: 16.0%

1.3-propanedithiol (109-80-8) + epichlorohydrin (106-89-8,24969-06-0,13403-37-7) → 3-hydroxy-1,5-dithiacyclooctane (86944-00-5) + 1,5,9,13-Tetrathiacyclohexadecane-3,11-diol (109909-33-3)

Guidance literature:

With base;

Reference yield:

1.3-propanedithiol (109-80-8) + epichlorohydrin (106-89-8,24969-06-0,13403-37-7) → 3-hydroxy-1,5-dithiacyclooctane (86944-00-5)

Guidance literature:

With sodium hydroxide; In ethanol; Yield given;

DOI:10.1021/jo00169a019

Reference yield:

3-hydroxy-1,5-dithiacyclooctane (86944-00-5) → C15H26N4O5S2 (1273317-48-8)

Guidance literature:

Multi-step reaction with 3 steps

1: triethylamine / tetrahydrofuran / 16 h / 5 °C / Inert atmosphere

2: sodium azide / N,N-dimethyl-formamide / 12 h / 60 °C

3: copper(ll) sulfate pentahydrate; sodium L-ascorbate / tetrahydrofuran; water / 24 h / 20 °C

With sodium azide; copper(ll) sulfate pentahydrate; sodium L-ascorbate; triethylamine; In tetrahydrofuran; water; N,N-dimethyl-formamide;

DOI:10.1021/jm101204u

upstream raw materials:

1.3-propanedithiol

epichlorohydrin

Downstream raw materials:

C₁₅H₂₆N₄O₅S₂