1-Hexanethiol（MCH） - ≥96% , CAS No.111-31-9

CAS: 111-31-9 Cat. No.: H100786 Formula: C₆H₁₄S Molecular Weight: 118.24 Beilstein Registry Number: 1731295 EC Number: 203-857-0

GRADE & PURITY ≥96%

Synonyms

DTXSID0051574 | DTXCID4030126 | FS-4087 | Mercaptan C6 | n-Hexylthiol | EINECS 203-857-0 | NSC99106 | AKOS015897424 | USAF EK-4628 | FT-0652492 | Hexane-1-thiol | SCHEMBL22331 | EN300-267737 | CAS-111-31-9 | A802340 | J-504659 | 1-Hexyl mercaptan | Hexylt

Storage

Room temperature,Argon charged,Desiccated

Shipped In

FedEx DG Service

Overview

Used as a monolayer on copper surfaces to retard surface oxidation during exposure to the environment which can then be desorbed effectively with an annealing step in inert N2 to provide a clean Cu surface.

Specifications

Synonyms

DTXSID0051574 | DTXCID4030126 | FS-4087 | Mercaptan C6 | n-Hexylthiol | EINECS 203-857-0 | NSC99106 | AKOS015897424 | USAF EK-4628 | FT-0652492 | Hexane-1-thiol | SCHEMBL22331 | EN300-267737 | CAS-111-31-9 | A802340 | J-504659 | 1-Hexyl mercaptan | Hexylt

Specifications & Purity

≥96%

Storage

Room temperature,Argon charged,Desiccated

Shipped In

FedEx DG Service

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 508807312
• Canonical Smiles: CCCCCCS
• IUPAC Name: hexane-1-thiol
• InChIKey: PMBXCGGQNSVESQ-UHFFFAOYSA-N
• INCHI: 1S/C6H14S/c1-2-3-4-5-6-7/h7H,2-6H2,1H3
• Isomeric SMILES: CCCCCCS
• WGK Germany: 3
• RTECS: MO4550000
• UN Number: 1228
• Packing Group: II
• Molecular Weight: 118.24
• Beilstein: 1731295
• Reaxy-Rn: 1731295
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1731295&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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Difficult to mix in water.
• Sensitivity: Air sensitive.Moisture sensitive
• Refractive Index: 1.447-1.451
• Flash Point(°C): 30℃
• Boil Point(°C): 150-154°C
• Melt Point(°C): -81--80°C
• Molecular Weight: 118.240 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 118.082 Da
• Monoisotopic Mass: 118.082 Da
• Topological Polar Surface Area: 1.000 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 27.400
• 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

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