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

CAS: 591-21-9 Cat. No.: D155810 Peso molecular: 112.22 Número EC: 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

FedEx DG Service

Descripción general

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

Sinónimos

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

Especificaciones y pureza

≥97%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

FedEx DG Service

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%(GC)

Nombres e identificadores

• Pubchem Sid: 488181380
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181380
• Sonrisas canónicas: 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
• Isómeros SMILES: CC1CCCC(C1)C
• WGK Alemania: 3
• Peso molecular: 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
    • Clase Saturated hydrocarbons
      • Subclass Cycloalkanes

• Kingdom: Organic compounds
• Superclass: Hydrocarbons
• Clase: 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
• Descripción: 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

Mecanismos de acción

Propiedades químicas y físicas

• Índice de refracción: n20/D 1.426 (lit.)
• Punto de inflamación (°F): 48.2 °F
• Punto de inflamación (°C): 9 °C
• Peso molecular: 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

Referencias

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]