2-(2-Ethylhexyl)thiophene - ≥98%(GC) , CAS No.4891-44-5

CAS: 4891-44-5 Cat. No.: E404411 Peso molecular: 196.35

GRADE & PURITY ≥98%(GC)

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

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Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 504759280
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759280
• Sonrisas canónicas: CCCCC(CC)CC1=CC=CS1
• IUPAC Name: 2-(2-ethylhexyl)thiophene
• InChIKey: JACCFQMSOHCQFN-UHFFFAOYSA-N
• INCHI: 1S/C12H20S/c1-3-5-7-11(4-2)10-12-8-6-9-13-12/h6,8-9,11H,3-5,7,10H2,1-2H3
• Isómeros SMILES: CCCCC(CC)CC1=CC=CS1
• Peso molecular: 196.35
• Reaxy-Rn: 21555727
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21555727&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Heteroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Heteroaromatic compounds
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Heteroaromatic compounds
• Alternative Parents: Thiophenes Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - Thiophene - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
• 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

Propiedades químicas y físicas

• Sensibilidad: Heat Sensitive
• Índice de refracción: 1.49
• Punto de inflamación (°C): 79 °C
• Peso molecular: 196.350 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• Exact Mass: 196.129 Da
• Monoisotopic Mass: 196.129 Da
• Topological Polar Surface Area: 28.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 122.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1