2,2-Dimethylhexane - ≥98% , CAS No.590-73-8

CAS: 590-73-8 Cat. No.: D106282 Molecular Weight: 114.23 Beilstein Registry Number: 1696861 EC Number: 209-689-4

GRADE & PURITY ≥98%

Synonyms

2,2-Dimethylhexane, 98% | UNII-G1EH35W01H | 2,2-DIMETHYLHEXANE | 2,2-dimethyl-hexane | InChI=1/C8H18/c1-5-6-7-8(2,3)4/h5-7H2,1-4H | AKOS015841499 | D89814 | 2,2-Dimethyl hexane | Hexane,2-dimethyl- | NSC174065 | NSC-174065 | DTXSID9073200 | (CH3)3C(CH2)3C

Storage

Room temperature

Shipped In

FedEx DG Service

Overview

2,2-Dimethylhexane is one of the products of the corona discharge of a simulated Titan′s atmosphere (2% argon in nitrogen and 10% methane) at 500 Torr and 298 K (using GC-FTIR-MS techniques).

Product description：

2,2-Dimethylhexane is one of the products of the corona discharge of a simulated Titan′s atmosphere (2% argon in nitrogen and 10% methane) at 500 Torr and 298 K (using GC-FTIR-MS techniques). It was used to study the adsorption of linear and branched alkanes on a microporous silicoaluminophosphate material (SAPO-5) using chromatographic techniques.

Specifications

Synonyms

2, 2-Dimethylhexane, 98% | UNII-G1EH35W01H | 2, 2-DIMETHYLHEXANE | 2, 2-dimethyl-hexane | InChI=1/C8H18/c1-5-6-7-8(2, 3)4/h5-7H2, 1-4H | AKOS015841499 | D89814 | 2, 2-Dimethyl hexane | Hexane, 2-dimethyl- | NSC174065 | NSC-174065 | DTXSID9073200 | (CH3)3C(CH2)3C

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

FedEx DG Service

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504752156
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752156
• Canonical Smiles: CCCCC(C)(C)C
• IUPAC Name: 2,2-dimethylhexane
• InChIKey: FLTJDUOFAQWHDF-UHFFFAOYSA-N
• INCHI: 1S/C8H18/c1-5-6-7-8(2,3)4/h5-7H2,1-4H3
• Isomeric SMILES: CCCCC(C)(C)C
• WGK Germany: 3
• UN Number: 3295
• Molecular Weight: 114.23
• Beilstein: 1696861
• Reaxy-Rn: 1696861
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1696861&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

• Solubility: Insoluble in water, easily soluble in ethanol, and miscible in ether, acetone, chloroform, and benzene.
• Refractive Index: 1.39
• Flash Point(°F): 26.6 °F
• Flash Point(°C): 6 °C
• Boil Point(°C): 106°C
• Molecular Weight: 114.230 g/mol
• XLogP3: 4.100
• 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: 47.500
• 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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2. Ziqi Sun, Meiling Qi.  (2022)  High separation performance of carbon dioxide-based poly(ether-carbonate) copolymer for gas chromatographic analyses.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:36166885] [10.1016/j.chroma.2022.463493]

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6. Yinhui Yang, Zhengfeng Chang, Xiaohong Yang, Meiling Qi, Jinliang Wang.  (2018)  Selectivity of hexaphenylbenzene-based hydrocarbon stationary phase with propeller-like conformation for aromatic and aliphatic isomers.  ANALYTICA CHIMICA ACTA,      [PMID:29534806] [10.1016/j.aca.2018.01.048]

7. Xue Xiong, Meiling Qi.  (2018)  Hexagonal boron nitride stationary phase for gas chromatography.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:30100014] [10.1016/j.chroma.2018.07.008]

8. Qian Yuan, Meiling Qi.  (2020)  Triptycene-based dicationic guanidinium ionic liquid: A novel stationary phase of high selectivity towards a wide range of positional and structural isomers.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:32303345] [10.1016/j.chroma.2020.461084]