SDF/Mol File of 2-Methyl-4-heptanone (C8H16O)
Identification of 2-Methyl-4-heptanone Chemical Compound
|Molecular Weight||128.21204 g/mol|
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 2-Methyl-4-heptanone 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 2-Methyl-4-heptanone 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 2-Methyl-4-heptanone Molecule
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 2-Methyl-4-heptanone is available in chemical structure page of 2-Methyl-4-heptanone, 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 2-Methyl-4-heptanone is available in molecular weight page of 2-Methyl-4-heptanone, 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 2-Methyl-4-heptanone is given in chemical formula page of 2-Methyl-4-heptanone, 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 2-Methyl-4-heptanone
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 2-Methyl-4-heptanone is:
It can provide a standard way to encode the molecular information of 2-Methyl-4-heptanone 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-Methyl-4-heptanone is:
The InChIKey may allow easier web searches for 2-Methyl-4-heptanone, but it needs to be linked to the full InChI to get back to the original structure of the 2-Methyl-4-heptanone since the full standard InChI cannot be reconstructed from the InChIKey.
Other names (synonyms) or registry numbers of 2-Methyl-4-heptanone
The 2-Methyl-4-heptanone compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 2-Methyl-4-heptanone including the registry numbers are listed below, if available:
- 4-Heptanone, 2-methyl-
- Isobutyl propyl ketone
- ISOBUTYL n-PROPYL KETONE
2-Methyl-4-heptanone Identification Summary Frequently Asked Questions (FAQs)
|What’s the 2-Methyl-4-heptanone formula?|
|How many atoms and what elements are included in the 2-Methyl-4-heptanone molecule?|
|25 atom(s) – 16 Hydrogen atom(s), 8 Carbon atom(s) and 1 Oxygen atom(s)|
|How many chemical bonds and what kind of bonds are in the 2-Methyl-4-heptanone structure?|
|24 bond(s) – 8 non-H bond(s), 1 multiple bond(s), 4 rotatable bond(s), 1 double bond(s) and 1 ketone(s) (aliphatic)|
|What’s the 2-Methyl-4-heptanone’s molar mass?|
|What’s the SMILES structure of 2-Methyl-4-heptanone?|
|What’s the InChI code of 2-Methyl-4-heptanone?|
|What’s the InChIKey format of 2-Methyl-4-heptanone?|