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Formula 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

Chemical Formula Description

The 2-METHYLPENTANE molecule contains a total of 20 atom(s). There are 14 Hydrogen atom(s) and 6 Carbon atom(s). A chemical formula of 2-METHYLPENTANE can therefore be written as:

C6H14

The chemical formula of 2-METHYLPENTANE shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.

The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.

3D chemical structure image of 2-METHYLPENTANE
Ball-and-stick model of 2-METHYLPENTANE

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  • InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
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Additional Information for Identifying 2-METHYLPENTANE Molecule


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

    The molecular chemical formulas lack structural information. An alternative textual expression including the structural information 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 have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of 2-METHYLPENTANE including the registry numbers is given below, if available:

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

2-METHYLPENTANE Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of 2-METHYLPENTANE?
C6H14
How many atoms and what are they in the 2-METHYLPENTANE structure?
20 atom(s) - 14 Hydrogen atom(s) and 6 Carbon atom(s)
How many chemical bonds and what are they in the 2-METHYLPENTANE structure?
19 bond(s) - 5 non-H bond(s) and 2 rotatable bond(s)
What’s the molecular weight of 2-METHYLPENTANE?
86.17536 g/mol
What’s the SMILES string of 2-METHYLPENTANE?
CCCC(C)C
What’s the InChI of 2-METHYLPENTANE?
InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3
What’s the InChIKey of 2-METHYLPENTANE?
AFABGHUZZDYHJO-UHFFFAOYSA-N

2520 The contents of this page can freely be shared if cited as follows:
Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).

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