Home Chemical Formula 4-Propylheptane

Chemical Formula of 4-Propylheptane (C10H22)

Identification of 4-Propylheptane Chemical Compound

2D chemical structure image of 4-Propylheptane
Chemical Formula C10H22
Molecular Weight 142.28168 g/mol
IUPAC Name 4-propylheptane
SMILES String CCCC(CCC)CCC
InChI InChI=1S/C10H22/c1-4-7-10(8-5-2)9-6-3/h10H,4-9H2,1-3H3
InChIKey ABYGSZMCWVXFCQ-UHFFFAOYSA-N

Chemical Formula Description

The 4-Propylheptane molecule contains a total of 32 atom(s). There are 22 Hydrogen atom(s) and 10 Carbon atom(s). A chemical formula of 4-Propylheptane can therefore be written as:

C10H22

The chemical formula of 4-Propylheptane 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.

Ball-and-stick model of 4-Propylheptane
Ball-and-stick model of 4-Propylheptane

Additional Information for Identifying 4-Propylheptane Molecule

  • Structure Data File (SDF) of 4-Propylheptane

    The structure data file (SDF) of 4-Propylheptane is available for download in the SDF page of 4-Propylheptane providing the information about the atoms, bonds, connectivity and coordinates of 4-Propylheptane, which is not completely available in the chemical formula representation. The 4-Propylheptane structure data file can be imported to most of the cheminformatics software for further analysis and visualization.

  • Chemical structure of 4-Propylheptane

    The chemical structure image of 4-Propylheptane is available in chemical structure page of 4-Propylheptane, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of 4-Propylheptane and the chemical bonds that hold the atoms together.

  • Molecular weight of 4-Propylheptane

    The molecular weight of 4-Propylheptane is available in molecular weight page of 4-Propylheptane, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element specified in the chemical formula of 4-Propylheptane.

  • InChI (IUPAC International Chemical Identifier) information of 4-Propylheptane

    The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of 4-Propylheptane is:

    InChI=1S/C10H22/c1-4-7-10(8-5-2)9-6-3/h10H,4-9H2,1-3H3

    It can provide a standard way to encode the molecular information of 4-Propylheptane 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 4-Propylheptane is:

    InChIKey=ABYGSZMCWVXFCQ-UHFFFAOYSA-N

    The InChIKey may allow easier web searches for 4-Propylheptane, but it needs to be linked to the full InChI to get back to the original structure of the 4-Propylheptane since the full standard InChI cannot be reconstructed from the InChIKey.

  • Other names (synonyms) or registry numbers of 4-Propylheptane

    The 4-Propylheptane compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of 4-Propylheptane including the registry numbers is given below, if available:

    • 4-Propylheptane
    • Heptane, 4-propyl-
    • 3178-29-8
    • LMFA11000697
    • C-53638

4-Propylheptane Identification Summary Frequently Asked Questions (FAQs)

  • What’s the chemical formula of 4-Propylheptane?

    C10H22
  • How many atoms and what are they in the 4-Propylheptane structure?

    32 atom(s) – 22 Hydrogen atom(s) and 10 Carbon atom(s)
  • How many chemical bonds and what are they in the 4-Propylheptane structure?

    31 bond(s) – 9 non-H bond(s) and 6 rotatable bond(s)
  • What’s the molecular weight of 4-Propylheptane?

    142.28168 g/mol
  • What’s the SMILES string of 4-Propylheptane?

    CCCC(CCC)CCC
  • What’s the InChI of 4-Propylheptane?

    InChI=1S/C10H22/c1-4-7-10(8-5-2)9-6-3/h10H,4-9H2,1-3H3
  • What’s the InChIKey of 4-Propylheptane?

    ABYGSZMCWVXFCQ-UHFFFAOYSA-N

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