Tetracyclo[6.2.1.1³,⁶.0²,⁷]dodec-4-ene - ≥96%(GC) , CAS No.21635-90-5

CAS: 21635-90-5 Cat. No.: T162360 Molecular Weight: 160.26 EC Number: 677-572-9 PubChem CID: 136844

GRADE & PURITY ≥96%(GC)

Synonyms

1,4:5,8-Dimethanonaphthalene, 1,2,3,4,4a,5,8,8a-octahydro-, (1alpha,4alpha,4aalpha,5beta,8beta,8aalpha)- | tetracyclo[4.4.0.12,5.17,10]dodec-3-ene | 1,4:5,8-Dimethanonaphthalene, (1 alpha,4 alpha,4a beta,5 alpha,8 alpha,8a beta) 1,2,3,4,4a,5,8,8a-octahydr

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

1, 4:5, 8-Dimethanonaphthalene, 1, 2, 3, 4, 4a, 5, 8, 8a-octahydro-, (1alpha, 4alpha, 4aalpha, 5beta, 8beta, 8aalpha)- | tetracyclo[4.4.0.12, 5.17, 10]dodec-3-ene | 1, 4:5, 8-Dimethanonaphthalene, (1 alpha, 4 alpha, 4a beta, 5 alpha, 8 alpha, 8a beta) 1, 2, 3, 4, 4a, 5, 8, 8a-octahydr

Specifications & Purity

≥96%(GC)

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥96%(GC)

Names and Identifiers

• Canonical Smiles: C1CC2CC1C3C2C4CC3C=C4
• IUPAC Name: tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
• InChIKey: XBFJAVXCNXDMBH-UHFFFAOYSA-N
• INCHI: 1S/C12H16/c1-2-8-5-7(1)11-9-3-4-10(6-9)12(8)11/h1-2,7-12H,3-6H2
• Isomeric SMILES: C1CC2CC1C3C2C4CC3C=C4
• PubChem CID: 136844
• Molecular Weight: 160.26
• Reaxy-Rn: 1099993

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Monoterpenoids
• Alternative Parents: Polycyclic hydrocarbons Cyclic olefins Unsaturated aliphatic hydrocarbons
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Norbornane monoterpenoid - Monoterpenoid - Polycyclic hydrocarbon - Cyclic olefin - Unsaturated aliphatic hydrocarbon - Unsaturated hydrocarbon - Olefin - Hydrocarbon - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as monoterpenoids. These are compounds containing a chain of two isoprene units.
• 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

Chemical and Physical Properties

• Sensitivity: Air sensitive
• Refractive Index: 1.52
• Flash Point(°C): 85 °C
• Boil Point(°C): 93°C/11mmHg(lit.)
• Molecular Weight: 160.250 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 160.125 Da
• Monoisotopic Mass: 160.125 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 229.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 6
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1