cis,cis-1,3-Cyclooctadiene - ≥98% , CAS No.3806-59-5

CAS: 3806-59-5 Cat. No.: C333998 Molecular Weight: 108.18 Beilstein Registry Number: 1901033 EC Number: 628-078-7

GRADE & PURITY ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice,FedEx DG Service

Overview

The photosensitized cyclization of cis,cis-1,3-cyclooctadiene to bicyclo[4.2.0]oct-7-ene was studied. It proceeded by first isomerization of the diene to its cis, trans isomer followed by cyclization

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice, FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488189370
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189370
• Canonical Smiles: C1CCC=CC=CC1
• IUPAC Name: (1Z,3Z)-cycloocta-1,3-diene
• InChIKey: RRKODOZNUZCUBN-CCAGOZQPSA-N
• INCHI: 1S/C8H12/c1-2-4-6-8-7-5-3-1/h1-4H,5-8H2/b3-1-,4-2-
• Isomeric SMILES: C1C/C=C\C=C/CC1
• WGK Germany: 3
• UN Number: 1992
• Packing Group: III
• Molecular Weight: 108.18
• Beilstein: 1901033
• Reaxy-Rn: 2321915
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2321915&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Hydrocarbons
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: Insoluble in water.
• Refractive Index: 1.493
• Flash Point(°F): 75.2 °F
• Flash Point(°C): 24 °C
• Boil Point(°C): 55° C (lit.) at 34 mmHg
• Melt Point(°C): -53--51° C (lit.)
• Molecular Weight: 108.180 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 108.094 Da
• Monoisotopic Mass: 108.094 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 84.600
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1

References

1. Yongpeng Ma, Chaobin Shi, Qinyuan Hong, Jianghui Du, Hongzhong Zhang, Xuanhui Zheng, Zan Qu, Xiaojing Zhang, Haomiao Xu.  (2025)  Harnessing graft copolymerization and inverse vulcanization to engineer sulfur-enriched copolymers for the selective uptake of heavy metals.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2025.131902]