SDF/Mol File of 4-Heptanone (C7H14O)
Identification of 4-Heptanone Chemical Compound
| Chemical Formula | C7H14O |
|---|---|
| Molecular Weight | 114.18546 g/mol |
| IUPAC Name | heptan-4-one |
| SMILES String | CCCC(=O)CCC |
| InChI | InChI=1S/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H3 |
| InChIKey | HCFAJYNVAYBARA-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 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 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 4-Heptanone Molecule
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Chemical structure of 4-Heptanone
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 4-Heptanone is available in chemical structure page of 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 4-Heptanone
The molecular weight of 4-Heptanone is available in molecular weight page of 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 4-Heptanone
The chemical formula of 4-Heptanone is given in chemical formula page of 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 4-Heptanone
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 4-Heptanone is:
InChI=1S/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H3
It can provide a standard way to encode the molecular information of 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 4-Heptanone is:
InChIKey=HCFAJYNVAYBARA-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 4-Heptanone, but it needs to be linked to the full InChI to get back to the original structure of the 4-Heptanone since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 4-Heptanone
The 4-Heptanone compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 4-Heptanone including the registry numbers are listed below, if available:
- BBV-46883612
- S14-1444
- J-515446
- J-004897
- A805025
- Dipropyl ketone [UN2710] [Flammable liquid]
- Dipropyl ketone [UN2710] [Flammable liquid]
- UN 2710
- RTR-003666
- MFCD00009403
- LMFA12000118
- ANW-18105
- 7788AF
- 9BN582JQ61
- HMDB04814
- 4-Heptanone, analytical standard
- 4-Heptanone, >=97%, FG
- Jsp001557
- (n-C3H7)2CO
- 4-Heptanone, 98%
- heptane-4-one
- 4-Oxoheptane
- FEMA No. 2546
- 4-Heptanone (natural)
- Di-n-propyl ketone
- Butyrone
- Propyl ketone
- 123-19-3
- Dipropyl ketone
- 4-Heptanone
4-Heptanone Identification Summary Frequently Asked Questions (FAQs)
| What’s the 4-Heptanone formula? |
|---|
| C7H14O |
| How many atoms and what elements are included in the 4-Heptanone molecule? |
| 22 atom(s) - 14 Hydrogen atom(s), 7 Carbon atom(s), and 1 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the 4-Heptanone structure? |
| 21 bond(s) - 7 non-H bond(s), 1 multiple bond(s), 4 rotatable bond(s), 1 double bond(s), and 1 ketone(s) (aliphatic) |
| What’s the 4-Heptanone’s molar mass? |
| 114.18546 g/mol |
| What’s the SMILES structure of 4-Heptanone? |
| CCCC(=O)CCC |
| What’s the InChI code of 4-Heptanone? |
| InChI=1S/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H3 |
| What’s the InChIKey format of 4-Heptanone? |
| HCFAJYNVAYBARA-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).