3-Methylpentane - analytical standard, ≥99.5%(GC) , CAS No.96-14-0

CAS: 96-14-0 Cat. No.: M109051 Molecular Weight: 86.18 Beilstein Registry Number: 1730734 EC Number: 202-481-4

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

Synonyms

3-METHYLPENTANE|96-14-0|Pentane, 3-methyl-|3-Methyl-pentane|Diethylmethylmethane|XD8O3ML76T|CHEBI:88373|NSC-66497|3-Methylpentane, analytical standard|UNII-XD8O3ML76T|HSDB 5300|3-methyl pentane|EINECS 202-481-4|NSC 66497|AI3-28852|1,2-DIMETHYLBUTENE|3-Met

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

3-METHYLPENTANE | 96-14-0 | Pentane, 3-methyl- | 3-Methyl-pentane | Diethylmethylmethane | XD8O3ML76T | CHEBI:88373 | NSC-66497 | 3-Methylpentane, analytical standard | UNII-XD8O3ML76T | HSDB 5300 | 3-methyl pentane | EINECS 202-481-4 | NSC 66497 | AI3-28852 | 1, 2-DIMETHYLBUTENE | 3-Met

Specifications & Purity

analytical standard, ≥99.5%(GC)

Storage

Room temperature

Shipped In

FedEx DG Service

Grade

Analytical standard

Purity

≥99.5%(GC)

Names and Identifiers

• Pubchem Sid: 528759048
• Canonical Smiles: CCC(C)CC
• IUPAC Name: 3-methylpentane
• InChIKey: PFEOZHBOMNWTJB-UHFFFAOYSA-N
• INCHI: 1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3
• Isomeric SMILES: CCC(C)CC
• WGK Germany: 2
• RTECS: SA2995500
• UN Number: 1208
• Molecular Weight: 86.18
• Beilstein: 1730734
• Reaxy-Rn: 1730734
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1730734&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: 1.376
• Flash Point(°F): 19.4 °F
• Flash Point(°C): -6°C
• Boil Point(°C): 64 °C
• Melt Point(°C): -118°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: 19.200
• 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. Wang Yuecheng, Ban Yujie, Hu Ziyi, Yang Weishen.  (2023)  Energy-efficient extraction of linear alkanes from various isomers using structured metal-organic framework membrane.  Nature Communications,  14  (1): (1-9).  [PMID:37857644] [10.1038/s41467-023-42397-x]

2. Yanjing Li, Shilong Dong, Lili Wang, Xiaoyan Sun, Wenying Zhao, Shuguang Xiang.  (2023)  The extraction of aromatics using N-methylpyrrolidone: Liquid-liquid equilibrium determination and mechanism exploration.  CHINESE JOURNAL OF CHEMICAL ENGINEERING,      [PMID:] [10.1016/j.cjche.2023.05.016]

3. 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]

4. 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]

5. Zhenyu Lu, Xiaotian Lu, Ling Xia, Yanhui Zhong, Gongke Li, Yufei Hu.  (2021)  Cobalt doped nitrogenous porous carbon derived from covalent organic framework as cataluminescence catalyst for rapid determination of n-hexane in edible oil.  TALANTA,      [PMID:34074414] [10.1016/j.talanta.2021.122428]

6. Xiujuan Li, Le Chen, Dandan Zhu, Song Yang, Zhong Wu, Mingyang He, Zhihui Zhang, Qun Chen.  (2020)  Preparation of hybridizing zeolitic imidazolate frameworks with carboxymethylcellulose for adsorption separation of n-hexane/3-methylpentane.  CHINESE JOURNAL OF CHEMICAL ENGINEERING,      [PMID:] [10.1016/j.cjche.2020.05.023]

7. Lele Jin, Wenzhi Li, Qiying Liu, Longlong Ma, Chao Hu, Ajibola T. Ogunbiyi, Mingwei Wu, Qi Zhang.  (2019)  High performance of Mo-promoted Ir/SiO2 catalysts combined with HZSM-5 toward the conversion of cellulose to C5/C6 alkanes.  BIORESOURCE TECHNOLOGY,      [PMID:31796376] [10.1016/j.biortech.2019.122492]

8. Lele Jin, Wenzhi Li, Qiying Liu, Longlong Ma, Song Li, Yang Liu, Baikai Zhang, Qi Zhang.  (2019)  Catalytic conversion of cellulose to C5/C6 alkanes over Ir-VOx/SO2 combined with HZSM-5 in n-dodecane/water system.  FUEL PROCESSING TECHNOLOGY,      [PMID:] [10.1016/j.fuproc.2019.106161]

9. 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]

10. Wenna Liu, Wanglu Jia, Qiang Wang, Jian Chen, Jinbu Li, Ping’an Peng.  (2024)  Influencing factors of hydrogen isotopic fractionation of light hydrocarbons during evaporation and implications.  ORGANIC GEOCHEMISTRY,      [PMID:] [10.1016/j.orggeochem.2024.104894]

11. Le Chen, An Xie, Nan Zhang, Jianjun Yin, Qun Chen, Mingyang He, Zhihui Zhang.  (2024)  The effective adsorption separation of n-hexane/3-methylpentane by Vapor-Phase linker exchange of Zeolitic-Imidazolate Framework ZIF-8.  JOURNAL OF SOLID STATE CHEMISTRY,      [PMID:] [10.1016/j.jssc.2024.125168]