Molecular Weight 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 |
Molecular Weight Description
The Isopropenyl ethyl ketone molecule consists of 10 Hydrogen atom(s), 6 Carbon atom(s), and 1 Oxygen atom(s) - a total of 17 atom(s). The molecular weight of Isopropenyl ethyl ketone is determined by the sum of the atomic weights of each constituent element multiplied by the number of atoms, which is calculated to be:
$$ 98.143 · \frac{g}{mol} $$
The exact term of the above molecular weight is “molar mass”, which is based on the atomic mass of each element. Molecular weight is actually an older term of “relative molar mass” or “molecular mass”, which is a dimensionless quantity equal to the molar mass divided by the molar mass constant defined by 1 g/mol.
Molecular masses are calculated from the standard atomic weights of each nuclide, while molar masses are calculated from the atomic mass of each element. The atomic mass takes into account the isotopic distribution of the element in a given sample.
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- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
- Smiles: CCO
- 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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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 on atoms, bonds, connectivity and coordinates of Isopropenyl ethyl ketone. The Isopropenyl ethyl ketone structure data file can be imported to most of the chemistry-related software, providing three-dimensional visualization and further analysis.
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Chemical structure of Isopropenyl ethyl ketone
The molecular structure image of Isopropenyl ethyl ketone is available in chemical structure page of Isopropenyl ethyl ketone, which provides the molecular geometry information, i.e., the spatial arrangement of atoms in Isopropenyl ethyl ketone and the chemical bonds that hold the atoms together.
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Chemical formula of Isopropenyl ethyl ketone
The molecular 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
In addition to the molecular weight information, the structural information of Isopropenyl ethyl ketone in a textual expression is available via InChi. The full standard InChI of Isopropenyl ethyl ketone is given below:
InChI=1S/C6H10O/c1-4-6(7)5(2)3/h2,4H2,1,3H3
It can provide a 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
It may allow easier web searches for Isopropenyl ethyl ketone. The InChIKey, however, needs to be linked to the full InChI as well in order to get back to the original structure of the Isopropenyl ethyl ketone as the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Isopropenyl ethyl ketone
There may be different names of the Isopropenyl ethyl ketone compound depending on the various situations of industrial applications, which are given below including the 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 formula of Isopropenyl ethyl ketone? |
|---|
| C6H10O |
| How many atoms and what are the elements 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 types 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 molar mass of Isopropenyl ethyl ketone? |
| 98.143 g/mol |
| What’s the SMILES format of Isopropenyl ethyl ketone? |
| CCC(=O)C(C)=C |
| What’s the InChI format of Isopropenyl ethyl ketone? |
| InChI=1S/C6H10O/c1-4-6(7)5(2)3/h2,4H2,1,3H3 |
| What’s the InChIKey string 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).