Download Structure Data File(SDF/Mol File) of N-Butylhydroperoxide (C4H10O2)
Identification of N-Butylhydroperoxide Chemical Compound
|Molecular Weight||90.121 g/mol|
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.
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.
Additional Information for Identifying N-Butylhydroperoxide Molecule
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.
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.
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:
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:
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:
- Hydroperoxide, butyl
- Butyl hydroperoxide
- N-Butyl hydroperoxide
- 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