1,4-Cyclohexadiene - ≥97% , CAS No.628-41-1

CAS: 628-41-1 Cat. No.: C109678 Molecular Weight: 80.13 Beilstein Registry Number: 1900733 EC Number: 211-043-1

GRADE & PURITY ≥97%

Synonyms

1,4-Dihydrobenzene | 0F8Z5909QZ | CHEBI:37611 | AKOS015902349 | AM20100536 | BP-31161 | 1,4 cyclohexadiene | D89254 | 1,4-Cyclohexadiene ~0.1% hydroquinone as stabilizer | 1,4-CYCLOHEXADIENE | EINECS 211-043-1 | DTXSID0060854 | InChI=1/C6H8/c1-2-4-6-5-3-1

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice,FedEx DG Service

Specifications

Synonyms

1, 4-Dihydrobenzene | 0F8Z5909QZ | CHEBI:37611 | AKOS015902349 | AM20100536 | BP-31161 | 1, 4 cyclohexadiene | D89254 | 1, 4-Cyclohexadiene ~0.1% hydroquinone as stabilizer | 1, 4-CYCLOHEXADIENE | EINECS 211-043-1 | DTXSID0060854 | InChI=1/C6H8/c1-2-4-6-5-3-1

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice, FedEx DG Service

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1C=CCC=C1
• IUPAC Name: cyclohexa-1,4-diene
• InChIKey: UVJHQYIOXKWHFD-UHFFFAOYSA-N
• INCHI: 1S/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H2
• Isomeric SMILES: C1C=CCC=C1
• WGK Germany: 3
• UN Number: 3295
• Packing Group: II
• Molecular Weight: 80.13
• Beilstein: 1900733
• Reaxy-Rn: 1900733
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1900733&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Hydrocarbons
    • Class Unsaturated hydrocarbons
      • Subclass Olefins

• Kingdom: Organic compounds
• Superclass: Hydrocarbons
• Class: Unsaturated hydrocarbons
• Subclass: Olefins
• Intermediate Tree Nodes: Not available
• Direct Parent: Cyclic olefins
• Alternative Parents: Unsaturated aliphatic hydrocarbons
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclic olefin - Unsaturated aliphatic hydrocarbon - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cyclic olefins. These are olefins that contain at least one ring in their structure.
• External Descriptors: cyclohexadiene

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; Soluble in Methanol
• Sensitivity: Heat and Air Sensitive
• Refractive Index: 1.472
• Flash Point(°F): 19.4 °F
• Flash Point(°C): -6℃
• Boil Point(°C): 81-82°C
• Melt Point(°C): -49.2°C
• Molecular Weight: 80.130 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 80.0626 Da
• Monoisotopic Mass: 80.0626 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 58.000
• 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

References

1. Yuan-Yuan Cui, Huan Yao, Cheng-Xiong Yang, Xiu-Ping Yan.  (2019)  In situ fabrication of microporous organic network coated capillary column for high resolution gas chromatographic separation of hydrocarbons.  ELECTROPHORESIS,      [PMID:30942493] [10.1002/elps.201800540]