2,5-Dimethylhexane - ≥98%(GC) , CAS No.592-13-2

CAS: 592-13-2 Cat. No.: D155219 Molecular Weight: 114.23 Beilstein Registry Number: 1696880 EC Number: 209-745-8

GRADE & PURITY ≥98%(GC)

Synonyms

FT-0624981 | 2,5-Dimethylhexane, 99% | UNII-PCS13D63P8 | AS-81291 | EINECS 209-745-8 | DTXSID4073201 | NSC 74172 | Biisobutyl | Hexane, 2,5-dimethyl- | InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H | 2,5-DIMETHYL HEXANE | D1226 | D89815 | AKOS015841746

Storage

Room temperature

Shipped In

Normal

Overview

2,5-Dimethylhexane has been used to study excess entropy scaling relationships for analyzing its kinetic properties using molecular simulation.

Specifications

Synonyms

FT-0624981 | 2, 5-Dimethylhexane, 99% | UNII-PCS13D63P8 | AS-81291 | EINECS 209-745-8 | DTXSID4073201 | NSC 74172 | Biisobutyl | Hexane, 2, 5-dimethyl- | InChI=1/C8H18/c1-7(2)5-6-8(3)4/h7-8H, 5-6H2, 1-4H | 2, 5-DIMETHYL HEXANE | D1226 | D89815 | AKOS015841746

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488181389
• Canonical Smiles: CC(C)CCC(C)C
• IUPAC Name: 2,5-dimethylhexane
• InChIKey: UWNADWZGEHDQAB-UHFFFAOYSA-N
• INCHI: 1S/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3
• Isomeric SMILES: CC(C)CCC(C)C
• WGK Germany: 2
• Molecular Weight: 114.23
• Beilstein: 1696880
• Reaxy-Rn: 1696877
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1696877&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Hydrocarbons
• Class: Saturated hydrocarbons
• Subclass: Alkanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Branched alkanes
• Alternative Parents: Not available
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Branched alkane - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.
• 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

• Refractive Index: 1.3910-1.3940
• Flash Point(°F): 78.8 °F
• Flash Point(°C): 26 °C
• Boil Point(°C): 107-108℃
• Molecular Weight: 114.230 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 3
• Exact Mass: 114.141 Da
• Monoisotopic Mass: 114.141 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 8
• 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. 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]