Hexane, mixture of isomers - ACS, ≥98.5% , CAS No.107-83-5

CAS: 107-83-5 Cat. No.: H475253 Molecular Weight: 86.17 Beilstein Registry Number: 1730735 EC Number: 203-523-4

GRADE & PURITY ACS, ≥98.5%

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

Shipped In

FedEx DG Service

Overview

The product is a mixture of hexane isomers and methylcyclopentane. Hexane (mixture of isomers) can be isolated from petroleum by distillation or by cracking. They form major constituents of petroleum ether. It is a non-renewable organic solvent mainly used for the dissolution and extraction of oils and fats. Separation of the isomeric forms of hexane on the basis of degree of branching using Fe2(BDP)3(BDP2-= 1,4-benzenedipyrazolate) has been reported.Hexane (n-hexane) has been used in the preparation of precursor required for the synthesis of chiral stationary phase (IMPCSP). IMPCSP was employed for the enantioseparation of racemic drugs by high-performance liquid chromatography (HPLC) and supercritical fluid chromatography (SFC). It may be used as a carrier phase for microfluidic devices.

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

ACS, ≥98.5%

Storage

Room temperature

Shipped In

FedEx DG Service

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

Grade

ACS

Purity

≥98.5%

Names and Identifiers

• 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
• WGK Germany: 2
• RTECS: SA2985000
• UN Number: 1208
• Packing Group: II
• Molecular Weight: 86.17
• Beilstein: 1730735
• 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

• Refractive Index: 1.379
• Flash Point(°F): -9.4℉
• Flash Point(°C): -23 ℃
• Boil Point(°C): 68-70 °C
• Melt Point(°C): -95°C
• 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

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