Isohexane (mixture of isomeric branched chain Hexanes) - ≥98%(GC) , CAS No.73513-42-5

CAS: 73513-42-5 Cat. No.: I157548 Molecular Weight: 86.18 EC Number: 615-981-6

GRADE & PURITY ≥98%(GC)

Synonyms

NSC66496 | NSC-66496 | i-hexane | Isohexane, mixture of isomeric branched chain hexanes, < 5% n-hexane | Q209445 | UNII-49IB0U6MLD | DTXCID509143 | 1,1-Dimethylbutane | MFCD02179311 | 2-METHYLPENTANE | 2-Methyl-pentane | (CH3)2CH(CH2)2CH3 | 2-Methyl penta

Storage

Room temperature,Desiccated,Cool

Shipped In

FedEx DG Service

Specifications

Synonyms

NSC66496 | NSC-66496 | i-hexane | Isohexane, mixture of isomeric branched chain hexanes, < 5% n-hexane | Q209445 | UNII-49IB0U6MLD | DTXCID509143 | 1, 1-Dimethylbutane | MFCD02179311 | 2-METHYLPENTANE | 2-Methyl-pentane | (CH3)2CH(CH2)2CH3 | 2-Methyl penta

Specifications & Purity

≥98%(GC)

Storage

Room temperature, Desiccated, Cool

Shipped In

FedEx DG Service

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

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488180598
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180598
• Canonical Smiles: CCCC(C)C
• IUPAC Name: 2-methylpentane
• InChIKey: AFABGHUZZDYHJO-UHFFFAOYSA-N
• INCHI: 1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3
• Isomeric SMILES: CCCC(C)C
• Alternate CAS: 107-83-5
• UN Number: 1208
• Packing Group: II
• Molecular Weight: 86.18
• Reaxy-Rn: 1730735
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1730735&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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water; Soluble in Alcohol
• Refractive Index: 1.37
• Molecular Weight: 86.180 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 86.1096 Da
• Monoisotopic Mass: 86.1096 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 21.200
• 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. Zhaoxian Huang, Dan Xie, Zhenyu Cao, Zengwang Guo, Liang Chen, Lianzhou Jiang, Xiaonan Sui, Zhongjiang Wang.  (2021)  The effects of chloride and the antioxidant capacity of fried foods on 3-chloro-1,2-propanediol esters and glycidyl esters during long-term deep-frying.  LWT-FOOD SCIENCE AND TECHNOLOGY,      [PMID:] [10.1016/j.lwt.2021.111511]