Pentadecylbenzene - ≥96% , CAS No.2131-18-2

CAS: 2131-18-2 Cat. No.: P1374022 Fórmula: C₂₁H₃₆ Peso molecular: 288.52 Beilstein Registry Number: 5(3)1119 Número EC: 218-352-0 PubChem CID: 16476

GRADE & PURITY ≥96%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥96%

Nombres e identificadores

• Sonrisas canónicas: CCCCCCCCCCCCCCCC1=CC=CC=C1
• IUPAC Name: pentadecylbenzene
• InChIKey: JIRNEODMTPGRGV-UHFFFAOYSA-N
• INCHI: 1S/C21H36/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-19-16-14-17-20-21/h14,16-17,19-20H,2-13,15,18H2,1H3
• Isómeros SMILES: CCCCCCCCCCCCCCCC1=CC=CC=C1
• PubChem CID: 16476
• Peso molecular: 288.52
• Beilstein: 5(3)1119
• Reaxy-Rn: 1911130

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Aromatic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Aromatic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

• Índice de refracción: 1.48
• Punto de inflamación (°C): 167 °C
• Punto de ebullición (°C): 373°C(lit.)
• Punto de fusión (°C): 12 °C
• Peso molecular: 288.500 g/mol
• XLogP3: 10.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 14
• Exact Mass: 288.282 Da
• Monoisotopic Mass: 288.282 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 190.000
• 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