Formula of Isopropenyl ethyl ketone (C6H10O)
Identification of Isopropenyl ethyl ketone Chemical Compound
Chemical Formula | C6H10O |
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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 Formula Description
The Isopropenyl ethyl ketone molecule contains a total of 17 atom(s). There are 10 Hydrogen atom(s), 6 Carbon atom(s), and 1 Oxygen atom(s). A chemical formula of Isopropenyl ethyl ketone can therefore be written as:
C6H10O
The chemical formula of Isopropenyl ethyl ketone shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
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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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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 providing the information about the atoms, bonds, connectivity and coordinates of Isopropenyl ethyl ketone, which is not completely available in the chemical formula representation. The Isopropenyl ethyl ketone structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of Isopropenyl ethyl ketone
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 in the chemical formula of Isopropenyl ethyl ketone 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 weights of each constituent element multiplied by the number of atoms of that element specified in the chemical formula of Isopropenyl ethyl ketone.
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InChI (IUPAC International Chemical Identifier) information of Isopropenyl ethyl ketone
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information 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 have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of Isopropenyl ethyl ketone including the registry numbers is given 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 chemical formula of Isopropenyl ethyl ketone? |
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C6H10O |
How many atoms and what are they in the Isopropenyl ethyl ketone structure? |
17 atom(s) - 10 Hydrogen atom(s), 6 Carbon atom(s), and 1 Oxygen atom(s) |
How many chemical bonds and what are they 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 molecular weight of Isopropenyl ethyl ketone? |
98.143 g/mol |
What’s the SMILES string of Isopropenyl ethyl ketone? |
CCC(=O)C(C)=C |
What’s the InChI of Isopropenyl ethyl ketone? |
InChI=1S/C6H10O/c1-4-6(7)5(2)3/h2,4H2,1,3H3 |
What’s the InChIKey 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).