1,3-Cycloheptadiene - ≥95% , CAS No.4054-38-0

CAS: 4054-38-0 Cat. No.: C170189 Peso molecular: 94.15 Beilstein Registry Number: 1847600 Número EC: 223-762-8

GRADE & PURITY ≥95%

Synonyms

(1Z,3Z)-Cyclohepta-1,3-diene | InChI=1/C7H10/c1-2-4-6-7-5-3-1/h1-4H,5-7H | 1,3-Cycloheptadiene | 1,3-cyclo-heptadiene | 1,3-Cycloheptadiene, 95% | cycloheptadiene | AKOS015916025 | J778DM7DZN | FT-0635112 | Cyclohepta-1,3-diene | F77355 | UNII-J778DM7DZN

Storage

Store at 2-8°C

Shipped In

Wet ice

Descripción general

1,3-Cycloheptadiene is a 1,3-cycloalkadiene.Isomerization of highly strained (E,E)-1,3-cycloheptadiene was investigated through double bond rotation, and electrocyclic ring closure. [1,5] Sigmatropic hydrogen shifts in 1,3-cyclohepatdiene were studied by density functional calculations.

Application：

1,3-Cycloheptadiene was used in the preparation of enantiopure epoxy cycloheptenyl sulfones.

Specifications

Sinónimos

(1Z, 3Z)-Cyclohepta-1, 3-diene | InChI=1/C7H10/c1-2-4-6-7-5-3-1/h1-4H, 5-7H | 1, 3-Cycloheptadiene | 1, 3-cyclo-heptadiene | 1, 3-Cycloheptadiene, 95% | cycloheptadiene | AKOS015916025 | J778DM7DZN | FT-0635112 | Cyclohepta-1, 3-diene | F77355 | UNII-J778DM7DZN

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CC=CC=CC1
• IUPAC Name: cyclohepta-1,3-diene
• InChIKey: GWYPDXLJACEENP-UHFFFAOYSA-N
• INCHI: 1S/C7H10/c1-2-4-6-7-5-3-1/h1-4H,5-7H2
• Isómeros SMILES: C1CC=CC=CC1
• WGK Alemania: 3
• Número ONU: 3295
• Grupo de embalaje: II
• Peso molecular: 94.15
• Beilstein: 1847600
• Reaxy-Rn: 1847604
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1847604&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Hydrocarbons
    • Clase Unsaturated hydrocarbons
      • Subclass Olefins
        • Level5 Cyclic olefins
          • Level6 Cycloalkenes

• Kingdom: Organic compounds
• Superclass: Hydrocarbons
• Clase: Unsaturated hydrocarbons
• Subclass: Olefins
• Intermediate Tree Nodes: Cyclic olefins
• Direct Parent: Cycloalkenes
• Alternative Parents: Unsaturated aliphatic hydrocarbons
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cycloalkene - Unsaturated aliphatic hydrocarbon - Aliphatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as cycloalkenes. These are unsaturated monocyclic hydrocarbons having one endocyclic double bond.
• 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: n20/D 1.498 (lit.)
• Punto de inflamación (°F): 51.8 °F
• Punto de inflamación (°C): 11 °C
• Punto de ebullición (°C): 120-121 °C (lit.)
• Peso molecular: 94.150 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 94.0783 Da
• Monoisotopic Mass: 94.0783 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 76.200
• 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