Structure & Deep Data 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 |
Chemical Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Isopropenyl ethyl ketone molecule contains a total of 16 bond(s). There are 6 non-H bond(s), 2 multiple bond(s), 2 rotatable bond(s), 2 double bond(s), and 1 ketone(s) (aliphatic). Images of the chemical structure of Isopropenyl ethyl ketone are given below:
The 2D chemical structure image of Isopropenyl ethyl ketone is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of Isopropenyl ethyl ketone are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.
The 3D chemical structure image of Isopropenyl ethyl ketone is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of Isopropenyl ethyl ketone. Download structure data file (SDF/MOL) file of this compound.
chemical table area
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of Isopropenyl ethyl ketone is provided here.
The Isopropenyl ethyl ketone molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the Isopropenyl ethyl ketone molecule can be increased or decreased by scrolling the mouse wheel.
The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of Isopropenyl ethyl ketone can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to an image file.
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- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
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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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SMILES (Simplified Molecular-Input Line-Entry System) string of Isopropenyl ethyl ketone
The SMILES string of Isopropenyl ethyl ketone is CCC(=O)C(C)=C, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Isopropenyl ethyl ketone.
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Structure Data File (SDF/MOL File) of Isopropenyl ethyl ketone
The structure data file (SDF/MOL File) of Isopropenyl ethyl ketone is available for download in the SDF page of Isopropenyl ethyl ketone, which provides the information about the atoms, bonds, connectivity and coordinates of Isopropenyl ethyl ketone. The Isopropenyl ethyl ketone structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of Isopropenyl ethyl ketone
The molecular formula of Isopropenyl ethyl ketone is available 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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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 weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.
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Other names (synonyms) or registry numbers of Isopropenyl ethyl ketone
The Isopropenyl ethyl ketone compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of Isopropenyl ethyl ketone including the various registry numbers, 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 chemical formula of Isopropenyl ethyl ketone? |
|---|
| C6H10O |
| How many atoms and what are the elements included 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 included 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 molecular weight? |
| 98.143 g/mol |
| What’s the SMILES code of Isopropenyl ethyl ketone? |
| CCC(=O)C(C)=C |
| What’s the InChI string of Isopropenyl ethyl ketone? |
| InChI=1S/C6H10O/c1-4-6(7)5(2)3/h2,4H2,1,3H3 |
| What’s the InChIKey code 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).