1,3-Dimethylcyclohexane (cis- and trans- mixture) - ≥97%(GC) , CAS No.591-21-9

CAS: 591-21-9 Cat. No.: D155810 Molecular Weight: 112.22 EC Number: 209-707-0

GRADE & PURITY ≥97%(GC)

Synonyms

1,3-Dimethyl cyclohexane | InChI=1/C8H16/c1-7-4-3-5-8(2)6-7/h7-8H,3-6H2,1-2H | SGVUHPSBDNVHKL-UHFFFAOYSA-N | GXC28JSY8G | AKOS015913315 | m-Dimethylcyclohexane | cis,trans-1,3-Dimethylcyclohexane | DTXSID10858731 | 1,3-Dimethylcyclohexane, mixture of cis

Storage

Room temperature

Shipped In

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Overview

cis-1,3-Dimethylcyclohexane undergoes ring opening reaction via dicarbene mechanism in the presence of iridium catalyst supported on SiO2.
1,3-Dimethylcyclohexane was used to study ring opening reaction of 1,3-dimethylcyclohexane over Iridium catalysts modified by the addition of K and Ni.

Specifications

Synonyms

1, 3-Dimethyl cyclohexane | InChI=1/C8H16/c1-7-4-3-5-8(2)6-7/h7-8H, 3-6H2, 1-2H | SGVUHPSBDNVHKL-UHFFFAOYSA-N | GXC28JSY8G | AKOS015913315 | m-Dimethylcyclohexane | cis, trans-1, 3-Dimethylcyclohexane | DTXSID10858731 | 1, 3-Dimethylcyclohexane, mixture of cis

Specifications & Purity

≥97%(GC)

Storage

Room temperature

Shipped In

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

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 488181380
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181380
• Canonical Smiles: CC1CCCC(C1)C
• IUPAC Name: 1,3-dimethylcyclohexane
• InChIKey: SGVUHPSBDNVHKL-UHFFFAOYSA-N
• INCHI: 1S/C8H16/c1-7-4-3-5-8(2)6-7/h7-8H,3-6H2,1-2H3
• Isomeric SMILES: CC1CCCC(C1)C
• WGK Germany: 3
• Molecular Weight: 112.22
• Reaxy-Rn: 1900339
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1900339&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Hydrocarbons
    • Class Saturated hydrocarbons
      • Subclass Cycloalkanes

• Kingdom: Organic compounds
• Superclass: Hydrocarbons
• Class: Saturated hydrocarbons
• Subclass: Cycloalkanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Cycloalkanes
• Alternative Parents: Not available
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cycloalkane - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains).
• 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

• Refractive Index: n20/D 1.426 (lit.)
• Flash Point(°F): 48.2 °F
• Flash Point(°C): 9 °C
• Molecular Weight: 112.210 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 112.125 Da
• Monoisotopic Mass: 112.125 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 58.400
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• 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. Zehao Han, Lun Pan, Kang Xue, Jisheng Xu, Qing Liu, Ying Xu, Zhouyang Shen, Xiangwen Zhang, Ji-Jun Zou.  (2023)  Relationship between molecular structure and dehydrogenation performance of cycloalkanes.  FUEL,      [PMID:] [10.1016/j.fuel.2023.129471]

2. Wenna Liu, Wanglu Jia, Qiang Wang, Jian Chen, Jinbu Li, Ping’an Peng.  (2024)  Influencing factors of hydrogen isotopic fractionation of light hydrocarbons during evaporation and implications.  ORGANIC GEOCHEMISTRY,      [PMID:] [10.1016/j.orggeochem.2024.104894]