2,3-Dimethylbutane - Standard for GC, ≥99.5%(GC) , CAS No.79-29-8

CAS: 79-29-8 Cat. No.: D106278 Molecular Weight: 86.18 Beilstein Registry Number: 1730737 EC Number: 201-193-6

GRADE & PURITY Standard for GC, ≥99.5%(GC)

Synonyms

2,3-DIMETHYLBUTANE|79-29-8|Diisopropyl|Biisopropyl|Butane, 2,3-dimethyl-|1,1,2,2-Tetramethylethane|(CH3)2CHCH(CH3)2|DTXSID9025112|68ISQ7A432|NSC-24837|HSDB 76|CCRIS 6020|EINECS 201-193-6|NSC 24837|UN2457|diisopropyl-|UNII-68ISQ7A432|Butane, 2,3-dimethyl-;

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

2, 3-DIMETHYLBUTANE | 79-29-8 | Diisopropyl | Biisopropyl | Butane, 2, 3-dimethyl- | 1, 1, 2, 2-Tetramethylethane | (CH3)2CHCH(CH3)2 | DTXSID9025112 | 68ISQ7A432 | NSC-24837 | HSDB 76 | CCRIS 6020 | EINECS 201-193-6 | NSC 24837 | UN2457 | diisopropyl- | UNII-68ISQ7A432 | Butane, 2, 3-dimethyl-;

Specifications & Purity

Standard for GC, ≥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

Standard for GC

Purity

≥99.5%(GC)

Names and Identifiers

• Canonical Smiles: CC(C)C(C)C
• IUPAC Name: 2,3-dimethylbutane
• InChIKey: ZFFMLCVRJBZUDZ-UHFFFAOYSA-N
• INCHI: 1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3
• Isomeric SMILES: CC(C)C(C)C
• WGK Germany: 3
• RTECS: EJ9350000
• UN Number: 2457
• Packing Group: II
• Molecular Weight: 86.18
• Beilstein: 1730737
• Reaxy-Rn: 1730737
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1730737&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

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

Discover Target: HSD17B10

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

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.374-1.376
• Flash Point(°F): -20.2 °F
• Flash Point(°C): -29 °C
• Boil Point(°C): 58°C
• Melt Point(°C): -129°C
• Molecular Weight: 86.180 g/mol
• XLogP3: 3.400
• 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: 21.000
• 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. 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]

2. 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]

3. 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]

4. Yixin Kuang, Suxin Zhou, Cheng Mao, Xiaoying Feng, Juan Zheng, Gangfeng Ouyang.  (2024)  Cascading in-situ grown UiO-66 and alternative calix[n]arenes for high-resolution isomer separation.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2024.129313]

5. Jiayan Zhu, Lin Zhang, Zongjian Liu, Wenxia Zhai, Zhengfei Ma, Qun Cui, Haiyan Wang.  (2024)  Delayed linker addition (DLA) synthesis of dual linker ZIF-8 for separation mono- and di-branched isomers of hexane.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2024.127947]

6. 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]