SDF/Mol File of Isopropenyl ethyl ketone (C6H10O)
Identification of Isopropenyl ethyl ketone Chemical Compound
| Chemical Formula | C6H10O |
|---|---|
| Molecular Weight | 98.143 g/mol |
| IUPAC Name | 2-methylpent-1-en-3-one |
| SMILES String | CCC(=O)C(C)=C |
| InChI | InChI=1S/C6H10O/c1-4-6(7)5(2)3/h2,4H2,1,3H3 |
| InChIKey | GHHGVSCQWPVENX-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of Isopropenyl ethyl ketone 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 Isopropenyl ethyl ketone 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 Isopropenyl ethyl ketone Molecule
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Chemical structure of Isopropenyl ethyl ketone
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of Isopropenyl ethyl ketone is available in chemical structure page of Isopropenyl ethyl ketone, 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 Isopropenyl ethyl ketone
The molecular weight of Isopropenyl ethyl ketone is available in molecular weight page of Isopropenyl ethyl ketone, 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 Isopropenyl ethyl ketone
The chemical formula of Isopropenyl ethyl ketone is given in chemical formula page of Isopropenyl ethyl ketone, 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 Isopropenyl ethyl ketone
An alternative way of expressing structural information in text format is InChI. The full standard InChI of Isopropenyl ethyl ketone is:
InChI=1S/C6H10O/c1-4-6(7)5(2)3/h2,4H2,1,3H3
It can provide a standard way to encode the molecular information of Isopropenyl ethyl ketone 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 Isopropenyl ethyl ketone is:
InChIKey=GHHGVSCQWPVENX-UHFFFAOYSA-N
The InChIKey may allow easier web searches for Isopropenyl ethyl ketone, but it needs to be linked to the full InChI to get back to the original structure of the Isopropenyl ethyl ketone since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Isopropenyl ethyl ketone
The Isopropenyl ethyl ketone compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of Isopropenyl ethyl ketone including the registry numbers are listed below, if available:
- 2-Methyl-1-penten-3-one #
- UN317OP2QX
- 25044-01-3
- Ethyl isopropenyl ketone
- 2-METHYL-1-PENTEN-3-ONE
- 1-Penten-3-one, 2-methyl-
- Isopropenyl ethyl ketone
Isopropenyl ethyl ketone Identification Summary Frequently Asked Questions (FAQs)
| What’s the Isopropenyl ethyl ketone formula? |
|---|
| C6H10O |
| How many atoms and what elements are included in the Isopropenyl ethyl ketone molecule? |
| 17 atom(s) - 10 Hydrogen atom(s), 6 Carbon atom(s), and 1 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the Isopropenyl ethyl ketone structure? |
| 16 bond(s) - 6 non-H bond(s), 2 multiple bond(s), 2 rotatable bond(s), 2 double bond(s), and 1 ketone(s) (aliphatic) |
| What’s the Isopropenyl ethyl ketone’s molar mass? |
| 98.143 g/mol |
| What’s the SMILES structure of Isopropenyl ethyl ketone? |
| CCC(=O)C(C)=C |
| What’s the InChI code of Isopropenyl ethyl ketone? |
| InChI=1S/C6H10O/c1-4-6(7)5(2)3/h2,4H2,1,3H3 |
| What’s the InChIKey format of Isopropenyl ethyl ketone? |
| GHHGVSCQWPVENX-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).