1,5-Hexadiene - ≥98% , CAS No.592-42-7

CAS: 592-42-7 Cat. No.: H106694 Molecular Weight: 82.14 Beilstein Registry Number: 1731106 EC Number: 209-754-7

GRADE & PURITY ≥98%

Synonyms

Q161551 | AKOS015960557 | H-1996 | CAS-592-42-7 | UNII-4MTZ4764FI | .alpha.,.omega.-Hexadiene | EINECS 209-754-7 | Diallyl | CH2=CHCH2CH2CH=CH2 | BCP08456 | 1,5-Hexadiene, 97% | alpha,omega-Hexadiene | EN300-105621 | Biallyl | InChI=1/C6H10/c1-3-5-6-4-2/h

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice,FedEx DG Service

Overview

1,5-Hexadiene was used to study the Pd(II)-catalyzed cycloisomerization of functionalized 1,5-hexadienes.

Specifications

Synonyms

Q161551 | AKOS015960557 | H-1996 | CAS-592-42-7 | UNII-4MTZ4764FI | .alpha., .omega.-Hexadiene | EINECS 209-754-7 | Diallyl | CH2=CHCH2CH2CH=CH2 | BCP08456 | 1, 5-Hexadiene, 97% | alpha, omega-Hexadiene | EN300-105621 | Biallyl | InChI=1/C6H10/c1-3-5-6-4-2/h

Specifications & Purity

≥98%

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

≥98%

Names and Identifiers

• Canonical Smiles: C=CCCC=C
• IUPAC Name: hexa-1,5-diene
• InChIKey: PYGSKMBEVAICCR-UHFFFAOYSA-N
• INCHI: 1S/C6H10/c1-3-5-6-4-2/h3-4H,1-2,5-6H2
• Isomeric SMILES: C=CCCC=C
• WGK Germany: 3
• RTECS: MM1997800
• UN Number: 2458
• Molecular Weight: 82.14
• Beilstein: 1731106
• Reaxy-Rn: 1731106
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1731106&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Hydrocarbons
    • Class Unsaturated hydrocarbons
      • Subclass Olefins
        • Level5 Acyclic olefins
          • Level6 Alkadienes

• Kingdom: Organic compounds
• Superclass: Hydrocarbons
• Class: Unsaturated hydrocarbons
• Subclass: Olefins
• Intermediate Tree Nodes: Acyclic olefins
• Direct Parent: Alkadienes
• Alternative Parents: Unsaturated aliphatic hydrocarbons
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alkadiene - Unsaturated aliphatic hydrocarbon - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alkadienes. These are acyclic hydrocarbons that contain exactly two carbon-to-carbon double bonds.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water.
• Sensitivity: Air Sensitive
• Freezing Point(°C): -141 °C
• Refractive Index: 1.4035-1.4055
• Flash Point(°F): -16.6 °F
• Flash Point(°C): -27℃
• Boil Point(°C): 60°C
• Melt Point(°C): -141°C
• Molecular Weight: 82.140 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 3
• Exact Mass: 82.0783 Da
• Monoisotopic Mass: 82.0783 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 36.000
• 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. Wu Bin Ying, Haixiong Liu, Peiyuan Gao, Zhengyang Kong, Han Hu, Kai Wang, Ang Shen, Zhijin Jin, Lin Zheng, Hongxia Guo, Ruoyu Zhang, Jin Zhu.  (2020)  An anti-stress relaxation, anti-fatigue, mildew proof and self-healing poly(thiourethane-urethane) for durably stretchable electronics.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2020.127691]

2. Yang Han, Hongbing Zheng, Yingxue Liu, Min Wang, Jiadong Wang, Qing Xie, Shuailin Jing, Xuan Qin, Liqun Zhang.  (2024)  Synergistic Development of Natural Rubber/Butyl Rubber Composites for Improved Interfacial Bonding and Enhanced Shock-Absorbing Capabilities.  ACS Omega,      [PMID:38559937] [10.1021/acsomega.3c08996]

3. Yao Yuan, Zhang Xinyue, Cao Yingying, Liu Long, Zhang Yanqiang, Zhang Suojiang.  (2025)  Strain engineering of single-site Cu on SWCNTs for highly efficient diene cyclopropanation.  Nature Communications,      [PMID:41402267] [10.1038/s41467-025-66241-6]