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Formula 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

Chemical Formula Description

The n-Butylhydroperoxide molecule contains a total of 16 atom(s). There are 10 Hydrogen atom(s), 4 Carbon atom(s), and 2 Oxygen atom(s). A chemical formula of n-Butylhydroperoxide can therefore be written as:

C4H10O2

The chemical formula of n-Butylhydroperoxide 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 n-Butylhydroperoxide
Ball-and-stick model of n-Butylhydroperoxide

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Additional Information for Identifying N-Butylhydroperoxide Molecule


  • InChI (IUPAC International Chemical Identifier) information of n-Butylhydroperoxide

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

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

N-Butylhydroperoxide Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of n-Butylhydroperoxide?
C4H10O2
How many atoms and what are they in the n-Butylhydroperoxide structure?
16 atom(s) - 10 Hydrogen atom(s), 4 Carbon atom(s), and 2 Oxygen atom(s)
How many chemical bonds and what are they 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 molecular weight of n-Butylhydroperoxide?
90.121 g/mol
What’s the SMILES string of n-Butylhydroperoxide?
CCCCOO
What’s the InChI of n-Butylhydroperoxide?
InChI=1S/C4H10O2/c1-2-3-4-6-5/h5H,2-4H2,1H3
What’s the InChIKey of n-Butylhydroperoxide?
AKUNSTOMHUXJOZ-UHFFFAOYSA-N

78 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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