SDF/Mol File of 2-Methyl-4-heptanone (C8H16O)
Identification of 2-Methyl-4-heptanone Chemical Compound
| Chemical Formula | C8H16O |
|---|---|
| Molecular Weight | 128.21204 g/mol |
| IUPAC Name | 2-methylheptan-4-one |
| SMILES String | CCCC(=O)CC(C)C |
| InChI | InChI=1S/C8H16O/c1-4-5-8(9)6-7(2)3/h7H,4-6H2,1-3H3 |
| InChIKey | AKRJXOYALOGLHQ-UHFFFAOYSA-N |
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.
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 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.
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- CAS #: 64-17-5
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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 2-Methyl-4-heptanone Molecule
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Chemical structure of 2-Methyl-4-heptanone
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.
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Molecular weight of 2-Methyl-4-heptanone
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.
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Chemical formula of 2-Methyl-4-heptanone
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.
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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:
InChI=1S/C8H16O/c1-4-5-8(9)6-7(2)3/h7H,4-6H2,1-3H3
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:
InChIKey=AKRJXOYALOGLHQ-UHFFFAOYSA-N
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.
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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:
- C-01152
- BBV-29350289
- AR-1E3971
- I14-101990
- M0694
- MFCD00027143
- LMFA12000100
- ANW-34307
- ISOBUTYL n-PROPYL KETONE
- 2-methylheptan-4-on
- Isobutyl propyl ketone
- 4-Heptanone, 2-methyl-
- 626-33-5
- 2-Methyl-4-heptanone
2-Methyl-4-heptanone Identification Summary Frequently Asked Questions (FAQs)
| What’s the 2-Methyl-4-heptanone formula? |
|---|
| C8H16O |
| 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? |
| 128.21204 g/mol |
| What’s the SMILES structure of 2-Methyl-4-heptanone? |
| CCCC(=O)CC(C)C |
| What’s the InChI code of 2-Methyl-4-heptanone? |
| InChI=1S/C8H16O/c1-4-5-8(9)6-7(2)3/h7H,4-6H2,1-3H3 |
| What’s the InChIKey format of 2-Methyl-4-heptanone? |
| AKRJXOYALOGLHQ-UHFFFAOYSA-N |
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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).