1,1,4-Trimethylcyclohexane - ≥98%(GC) , CAS No.7094-27-1

CAS: 7094-27-1 Cat. No.: T161699 Peso molecular: 126.24 Número EC: 678-407-3 PubChem CID: 35365

GRADE & PURITY ≥98%(GC)

Synonyms

T72861 | InChI=1/C9H18/c1-8-4-6-9(2,3)7-5-8/h8H,4-7H2,1-3H3 | 1,1,4-Trimethylcyclohexane | DTXSID50221167 | T0823 | UIWORXHEVNIOJG-UHFFFAOYSA-N | Cyclohexane, 1,1,4-trimethyl- | UIWORXHEVNIOJG-UHFFFAOYSA- | MFCD00058950 | 1,1,4-Trimethyl cyclohexane | FT-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

T72861 | InChI=1/C9H18/c1-8-4-6-9(2, 3)7-5-8/h8H, 4-7H2, 1-3H3 | 1, 1, 4-Trimethylcyclohexane | DTXSID50221167 | T0823 | UIWORXHEVNIOJG-UHFFFAOYSA-N | Cyclohexane, 1, 1, 4-trimethyl- | UIWORXHEVNIOJG-UHFFFAOYSA- | MFCD00058950 | 1, 1, 4-Trimethyl cyclohexane | FT-

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(GC)

Nombres e identificadores

• Sonrisas canónicas: CC1CCC(CC1)(C)C
• IUPAC Name: 1,1,4-trimethylcyclohexane
• InChIKey: UIWORXHEVNIOJG-UHFFFAOYSA-N
• INCHI: 1S/C9H18/c1-8-4-6-9(2,3)7-5-8/h8H,4-7H2,1-3H3
• Isómeros SMILES: CC1CCC(CC1)(C)C
• PubChem CID: 35365
• Peso molecular: 126.24
• Reaxy-Rn: 1900455

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Hydrocarbons
    • Clase Saturated hydrocarbons
      • Subclass Cycloalkanes

• Kingdom: Organic compounds
• Superclass: Hydrocarbons
• Clase: Saturated hydrocarbons
• Subclass: Cycloalkanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Cycloalkanes
• Alternative Parents: Not available
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cycloalkane - Aliphatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains).
• 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: 1.43
• Punto de inflamación (°C): 25 °C
• Punto de ebullición (°C): 135°C(lit.)
• Peso molecular: 126.240 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 126.141 Da
• Monoisotopic Mass: 126.141 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 82.200
• 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