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

CAS: 111-31-9 Cat. No.: H299109 분자식: C₆H₁₄S 분자량: 118.24 Beilstein Registry Number: 1731295 EC 번호: 203-857-0

등급 & 순도 ≥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

사양

동의어

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

사양 및 순도

≥94%

보관 조건

Room temperature,Argon charged

배송

FedEx DG Service

순수함

≥94%

이름과 식별자

Pubchem Sid

504751580

Pubchem Sid Url

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

정식 스마일

CCCCCCS

IUPAC Name

hexane-1-thiol

InChIKey

PMBXCGGQNSVESQ-UHFFFAOYSA-N

INCHI

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

이성체 SMILES

CCCCCCS

WGK 독일

3

RTECS

MO4550000

UN 번호

1228

포장 그룹

II

분자량

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
    • 분류 Thiols
      • Subclass Alkylthiols

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• 분류: 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
• 설명: 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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Difficult to mix in water.
• 감도: Air sensitive.
• 굴절률: 1.447-1.451
• 발화점(°C): 30℃
• 끓는점(°C): 150-154°C
• 녹는점(°C): -81--80°C
• 분자량: 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