2,2-Dimethylbutane - analytical standard, ≥99.5%(GC) , CAS No.75-83-2

CAS: 75-83-2 Cat. No.: D105774 Molecular Weight: 86.18 Beilstein Registry Number: 1730736 EC Number: 200-906-8

GRADE & PURITY Analytical standard, ≥99.5%(GC)

Synonyms

2,2-DIMETHYLBUTANE|Neohexane|75-83-2|Butane, 2,2-dimethyl-|2,2-Dimethyl-butane|DTXSID4025111|07L56L3MP2|NSC-74126|HSDB 75|CCRIS 6019|EINECS 200-906-8|NSC 74126|UNII-07L56L3MP2|AI3-16043|Butane,2-dimethyl-|,2-DIMETHYLBUTANE|2,2-Dimethylbutane, 99%|(CH3)3CC

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

2, 2-DIMETHYLBUTANE | Neohexane | 75-83-2 | Butane, 2, 2-dimethyl- | 2, 2-Dimethyl-butane | DTXSID4025111 | 07L56L3MP2 | NSC-74126 | HSDB 75 | CCRIS 6019 | EINECS 200-906-8 | NSC 74126 | UNII-07L56L3MP2 | AI3-16043 | Butane, 2-dimethyl- | , 2-DIMETHYLBUTANE | 2, 2-Dimethylbutane, 99% | (CH3)3CC

Specifications & Purity

analytical standard, ≥99.5%(GC)

Storage

Room temperature

Shipped In

FedEx DG Service

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

Grade

Analytical standard

Purity

≥99.5%(GC)

Names and Identifiers

• Canonical Smiles: CCC(C)(C)C
• IUPAC Name: 2,2-dimethylbutane
• InChIKey: HNRMPXKDFBEGFZ-UHFFFAOYSA-N
• INCHI: 1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3
• Isomeric SMILES: CCC(C)(C)C
• WGK Germany: 3
• UN Number: 1208
• Packing Group: II
• Molecular Weight: 86.18
• Beilstein: 1730736
• Reaxy-Rn: 1730736
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1730736&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

Associated Targets(Human)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.3675-1.3695
• Flash Point(°F): -20.2 °F
• Flash Point(°C): -48.℃
• Boil Point(°C): 50°C
• Melt Point(°C): -100 °C
• Molecular Weight: 86.180 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• 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: 29.800
• 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. 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]

2. Wenhe Yang, Xue Yang, Yuxuan Wang, Rujing Hou, Qihan Gong, Yichang Pan.  (2022)  Pervaporation separation of C6 alkane isomers by Al-bttotb membrane.  JOURNAL OF MEMBRANE SCIENCE,      [PMID:] [10.1016/j.memsci.2022.120916]

3. Ruijuan Duan, Meiling Qi.  (2021)  Amphiphilic triblock copolymer as the gas chromatographic stationary phase with high-resolution performance towards a wide range of isomers and the components of lemon essential oil.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:34666270] [10.1016/j.chroma.2021.462611]

4. Xue Xiong, Meiling Qi.  (2020)  A novel column fabrication approach for capillary gas chromatography via a cross-linked organogel network with high stability and inertness.  NEW JOURNAL OF CHEMISTRY,  44  (25): (10621-10627).  [PMID:] [10.1039/D0NJ02185G]

5. Yuan-Yuan Cui, Huan Yao, Cheng-Xiong Yang, Xiu-Ping Yan.  (2019)  In situ fabrication of microporous organic network coated capillary column for high resolution gas chromatographic separation of hydrocarbons.  ELECTROPHORESIS,      [PMID:30942493] [10.1002/elps.201800540]

6. Lin Fan, Xiu-Ping Yan.  (2012)  Evaluation of isostructural metal–organic frameworks coated capillary columns for the gas chromatographic separation of alkane isomers.  TALANTA,      [PMID:22967647] [10.1016/j.talanta.2012.07.063]

7. Jing-ran Yu, Pan-pan Zhang, Jia-yu Ding, Yue-bin Liu, Wei-hai Lin, Wei Shao, Jia-jia He, Qihan Gong, Ming Xue.  (2024)  UiO-66/PIM-1 Mixed-Matrix Membrane for Hexane Isomer Separation.  INORGANIC CHEMISTRY,      [PMID:38957956] [10.1021/acs.inorgchem.4c01740]

8. 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]

9. 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]