Download Structure Data File(SDF/Mol File) of N-Butylhydroperoxide (C4H10O2)

Identification of N-Butylhydroperoxide Chemical Compound

2D chemical structure image of n-Butylhydroperoxide
Chemical Formula C4H10O2
Molecular Weight 90.121 g/mol
IUPAC Name butane-1-peroxol
SMILES String CCCCOO
InChI InChI=1S/C4H10O2/c1-2-3-4-6-5/h5H,2-4H2,1H3
InChIKey AKUNSTOMHUXJOZ-UHFFFAOYSA-N

Structure Data File (SDF/MOL File) Description

The structure data file (SDF/MOL File) of n-Butylhydroperoxide 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 n-Butylhydroperoxide 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 n-Butylhydroperoxide
Ball-and-stick model of n-Butylhydroperoxide

Additional Information for Identifying N-Butylhydroperoxide Molecule

  • Chemical structure of n-Butylhydroperoxide

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

  • Molecular weight of n-Butylhydroperoxide

    The molecular weight of n-Butylhydroperoxide is available in molecular weight page of n-Butylhydroperoxide, 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 n-Butylhydroperoxide

    The chemical formula of n-Butylhydroperoxide is given in chemical formula page of n-Butylhydroperoxide, 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 n-Butylhydroperoxide

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

    InChI=1S/C4H10O2/c1-2-3-4-6-5/h5H,2-4H2,1H3

    It can provide a standard way to encode the molecular information of n-Butylhydroperoxide 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 n-Butylhydroperoxide is:

    InChIKey=AKUNSTOMHUXJOZ-UHFFFAOYSA-N

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

  • Other names (synonyms) or registry numbers of n-Butylhydroperoxide

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

    • n-Butylhydroperoxide
    • Hydroperoxide, butyl
    • Butyl hydroperoxide
    • N-Butyl hydroperoxide
    • 4813-50-7
    • n-Butylperoxide
    • butylperoxy
    • butylhydroperoxide
    • 1-hydroperoxybutane
    • BUTANE-1-PEROXOL
    • n-C4H9OOH
    • 4-HYDROPEROXYBUTYL
    • PROPYL, 3-HYDROPEROXY-1-METHYL-

N-Butylhydroperoxide Identification Summary Frequently Asked Questions (FAQs)

  • What’s the n-Butylhydroperoxide formula?

    C4H10O2
  • How many atoms and what elements are included in the n-Butylhydroperoxide molecule?

    16 atom(s) – 10 Hydrogen atom(s), 4 Carbon atom(s) and 2 Oxygen atom(s)
  • How many chemical bonds and what kind of bonds are in the n-Butylhydroperoxide structure?

    15 bond(s) – 5 non-H bond(s), 3 rotatable bond(s) and 1 hydroxyl group(s)
  • What’s the n-Butylhydroperoxide’s molar mass?

    90.121 g/mol
  • What’s the SMILES structure of n-Butylhydroperoxide?

    CCCCOO
  • What’s the InChI code of n-Butylhydroperoxide?

    InChI=1S/C4H10O2/c1-2-3-4-6-5/h5H,2-4H2,1H3
  • What’s the InChIKey format of n-Butylhydroperoxide?

    AKUNSTOMHUXJOZ-UHFFFAOYSA-N

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Source: Mol-Instincts Chemical Database, Predicted on Quantum.
Please hyperlink "Mol-Instincts" to www.molinstincts.com.