1-Hexanethiol（MCH） - ≥94% , CAS No.111-31-9

CAS: 111-31-9 Cat. No.: H299109 Fórmula: C₆H₁₄S Peso molecular: 118.24 Beilstein Registry Number: 1731295 Número CE: 203-857-0

GRAU & PUREZA ≥94%

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

Shipped In

FedEx DG Service

Especificações

Sinónimos

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

Especificações e pureza

≥94%

Condições de armazenamento de armazenamento

Room temperature,Argon charged

Enviado em

FedEx DG Service

Pureza

≥94%

Nomes e identificadores

Pubchem Sid

504751580

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751580

Sorrisos canónicos

CCCCCCS

IUPAC Name

hexane-1-thiol

InChIKey

PMBXCGGQNSVESQ-UHFFFAOYSA-N

INCHI

1S/C6H14S/c1-2-3-4-5-6-7/h7H,2-6H2,1H3

SMILES isoméricas

CCCCCCS

WGK Alemanha

3

RTECS

MO4550000

Número UN

1228

Grupo de embalagem

II

Peso molecular

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
    • Classe Thiols
      • Subclass Alkylthiols

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Classe: 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
• Descrição: 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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Difficult to mix in water.
• Sensibilidade: Air sensitive.
• Índice de refração: 1.447-1.451
• Ponto de inflamação (°C): 30℃
• Ponto de ebulição (°C): 150-154°C
• Ponto de fusão (°C): -81--80°C
• Peso molecular: 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