1,8-Octanedithiol - ≥98% , CAS No.1191-62-4

CAS: 1191-62-4 Cat. No.: O109630 Molecular Weight: 178.36 EC Number: 214-738-8

GRADE & PURITY ≥98%

Synonyms

O0374 | FEMA No. 3514 | SCHEMBL63238 | MFCD00003574 | Q27282247 | Tox21_303621 | CHEBI:172319 | Octane-1,8-dithiol | 1,8-Dimercaptooctane | OCTANEDITHIOL, 1,8- | 1,8-Octamethylenedithiol | AKOS015897631 | 1,8-Octanedithiol, >=97%, FG | 1,8-OCTANEDITHIOL [

Storage

Room temperature,Argon charged,Cool

Shipped In

Normal

Overview

Product Introduction

1,8-Octanedithiol (OCT) is an alkanedithiol, which forms a self-assembled monolayer (SAM) on a variety of metal surfaces. OCT contains linearly arranged carbon-carbon bonds (C−C) and two sulfur atoms at the end facilitating the attachment with the surface atoms of the substrates. It mainly forms an organo-metallic system, which can be used to improve the electron transport medium for a wide range of electronic applications.

Application

OCT may be used as a processing additive that can functionalize the electrode layer to enhance the power efficiency of P3HT:PCBM solar cells. It may also be used to form a SAM on gold electrodes to enhance the electrochemical properties.

Specifications

Synonyms

O0374 | FEMA No. 3514 | SCHEMBL63238 | MFCD00003574 | Q27282247 | Tox21_303621 | CHEBI:172319 | Octane-1, 8-dithiol | 1, 8-Dimercaptooctane | OCTANEDITHIOL, 1, 8- | 1, 8-Octamethylenedithiol | AKOS015897631 | 1, 8-Octanedithiol, >=97%, FG | 1, 8-OCTANEDITHIOL [

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged, Cool

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C(CCCCS)CCCS
• IUPAC Name: octane-1,8-dithiol
• InChIKey: PGTWZHXOSWQKCY-UHFFFAOYSA-N
• INCHI: 1S/C8H18S2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2
• Isomeric SMILES: C(CCCCS)CCCS
• WGK Germany: 3
• RTECS: RG9610000
• Molecular Weight: 178.36
• Reaxy-Rn: 1735431
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1735431&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thiols
      • Subclass Alkylthiols

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thiols
• Subclass: Alkylthiols
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkylthiols
• Alternative Parents: Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alkylthiol - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Air sensitive
• Refractive Index: 1.503-1.505
• Flash Point(°F): 235.4℉
• Flash Point(°C): 113°C
• Boil Point(°C): 269-270°C
• Melt Point(°C): 1°C
• Molecular Weight: 178.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 178.085 Da
• Monoisotopic Mass: 178.085 Da
• Topological Polar Surface Area: 2.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 47.200
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

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