Download Structure Data File(SDF/Mol File) of 2-METHYLPENTANE (C6H14)

Identification of 2-METHYLPENTANE Chemical Compound

2D chemical structure image of 2-METHYLPENTANE
Chemical Formula C6H14
Molecular Weight 86.17536 g/mol
IUPAC Name 2-methylpentane
SMILES String CCCC(C)C
InChI InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3
InChIKey AFABGHUZZDYHJO-UHFFFAOYSA-N

Structure Data File (SDF/MOL File) Description

The structure data file (SDF/MOL File) of 2-METHYLPENTANE is available for download. Click the link below to start downloading.

Download structure data file (SDF/MOL File)

The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of 2-METHYLPENTANE molecule. It starts with a header block, followed by "connection table“, which describes the structural relationships and properties of the atoms.

The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.

Ball-and-stick model of 2-METHYLPENTANE
Ball-and-stick model of 2-METHYLPENTANE

Additional Information for Identifying 2-METHYLPENTANE Molecule

  • Chemical structure of 2-METHYLPENTANE

    By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 2-METHYLPENTANE is available in chemical structure page of 2-METHYLPENTANE, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.

  • Molecular weight of 2-METHYLPENTANE

    The molecular weight of 2-METHYLPENTANE is available in molecular weight page of 2-METHYLPENTANE, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.

  • Chemical formula of 2-METHYLPENTANE

    The chemical formula of 2-METHYLPENTANE is given in chemical formula page of 2-METHYLPENTANE, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

  • InChI (IUPAC International Chemical Identifier) information of 2-METHYLPENTANE

    An alternative way of expressing structural information in text format is InChI. The full standard InChI of 2-METHYLPENTANE is:

    InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3

    It can provide a standard way to encode the molecular information of 2-METHYLPENTANE to facilitate the search for the compound information in databases and on the web.

    The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of 2-METHYLPENTANE is:

    InChIKey=AFABGHUZZDYHJO-UHFFFAOYSA-N

    The InChIKey may allow easier web searches for 2-METHYLPENTANE, but it needs to be linked to the full InChI to get back to the original structure of the 2-METHYLPENTANE since the full standard InChI cannot be reconstructed from the InChIKey.

  • Other names (synonyms) or registry numbers of 2-METHYLPENTANE

    The 2-METHYLPENTANE compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 2-METHYLPENTANE including the registry numbers are listed below, if available:

    • 2-METHYLPENTANE
    • Isohexane
    • Pentane, 2-methyl-
    • 107-83-5
    • 2-Methylpentan
    • Dimethylpropylmethane
    • 1,1-Dimethylbutane
    • iso-hexane
    • Methyl pentane
    • 2-Methyl pentane
    • 73513-42-5
    • iso-Hexan
    • 43133-95-5
    • Methylpentane
    • 2-Methylpentane, analytical standard
    • MFCD02179311
    • Pentane, methyl-
    • Hexanes [FCC]
    • i-hexane
    • 2-Methyl-pentane
    • 2-Methylpentane, 5.0%
    • PENTYL, 4-METHYL-
    • 2-Methylpentane, >=99%
    • 49IB0U6MLD
    • Hexanes, Environmental Grade
    • Hexanes, (60% n-hexane)
    • (CH3)2CH(CH2)2CH3
    • 2-Methylpentane, 99% 100ml
    • LTBB004353
    • PROPYL, 1-ETHYL-2-METHYL-
    • ANW-15852
    • MFCD00009406
    • 2-Methylpentane, >=95.0% (GC)
    • RTR-001868
    • CAS-107-83-5
    • M0382
    • A801767
    • I14-2688
    • I14-62403
    • I14-94579
    • Isohexanes (mixture of isomeric branched chain hexanes)
    • AR-1E4092

2-METHYLPENTANE Identification Summary Frequently Asked Questions (FAQs)

  • What’s the 2-METHYLPENTANE formula?

    C6H14
  • How many atoms and what elements are included in the 2-METHYLPENTANE molecule?

    20 atom(s) – 14 Hydrogen atom(s) and 6 Carbon atom(s)
  • How many chemical bonds and what kind of bonds are in the 2-METHYLPENTANE structure?

    19 bond(s) – 5 non-H bond(s) and 2 rotatable bond(s)
  • What’s the 2-METHYLPENTANE’s molar mass?

    86.17536 g/mol
  • What’s the SMILES structure of 2-METHYLPENTANE?

    CCCC(C)C
  • What’s the InChI code of 2-METHYLPENTANE?

    InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3
  • What’s the InChIKey format of 2-METHYLPENTANE?

    AFABGHUZZDYHJO-UHFFFAOYSA-N

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Source: Mol-Instincts Chemical Database, Predicted on Quantum.
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