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

CAS: 111-31-9 Cat. No.: H299109 Formule: C₆H₁₄S Poids moléculaire: 118.24 Beilstein Registry Number: 1731295 Numéro CE: 203-857-0

QUALITÉ & PURETÉ ≥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

Spécifications

Synonymes

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

Spécifications et pureté

≥94%

Conditions de stockage de stockage

Room temperature,Argon charged

Expédié en

FedEx DG Service

Pureté

≥94%

Noms et identifiants

Pubchem Sid

504751580

Pubchem Sid Url

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

Sourires canoniques

CCCCCCS

IUPAC Name

hexane-1-thiol

InChIKey

PMBXCGGQNSVESQ-UHFFFAOYSA-N

INCHI

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

Isomères SMILES

CCCCCCS

WGK Allemagne

3

RTECS

MO4550000

Numéro ONU

1228

Groupe d'emballage

II

Poids moléculaire

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
• 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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Difficult to mix in water.
• Sensibilité: Air sensitive.
• Indice de réfraction: 1.447-1.451
• Point d'éclair (°C): 30℃
• Point d'ébullition (°C): 150-154°C
• Point de fusion (°C): -81--80°C
• Poids moléculaire: 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