Formula of 2-Butenyl ethyl ether (C6H12O)
Identification of 2-Butenyl ethyl ether Chemical Compound
| Chemical Formula | C6H12O |
|---|---|
| Molecular Weight | 100.15888 g/mol |
| IUPAC Name | (2E)-1-ethoxybut-2-ene |
| SMILES String | CCOCC=CC |
| InChI | InChI=1S/C6H12O/c1-3-5-6-7-4-2/h3,5H,4,6H2,1-2H3/b5-3+ |
| InChIKey | NDYRMWZHBBMBGD-HWKANZROSA-N |
Chemical Formula Description
The 2-Butenyl ethyl ether molecule contains a total of 19 atom(s). There are 12 Hydrogen atom(s), 6 Carbon atom(s), and 1 Oxygen atom(s). A chemical formula of 2-Butenyl ethyl ether can therefore be written as:
C6H12O
The chemical formula of 2-Butenyl ethyl ether 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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Additional Information for Identifying 2-Butenyl ethyl ether Molecule
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Structure Data File (SDF/MOL File) of 2-Butenyl ethyl ether
The structure data file (SDF/MOL File) of 2-Butenyl ethyl ether is available for download in the SDF page of 2-Butenyl ethyl ether providing the information about the atoms, bonds, connectivity and coordinates of 2-Butenyl ethyl ether, which is not completely available in the chemical formula representation. The 2-Butenyl ethyl ether structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of 2-Butenyl ethyl ether
The chemical structure image of 2-Butenyl ethyl ether is available in chemical structure page of 2-Butenyl ethyl ether, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of 2-Butenyl ethyl ether and the chemical bonds that hold the atoms together.
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Molecular weight of 2-Butenyl ethyl ether
The molecular weight of 2-Butenyl ethyl ether is available in molecular weight page of 2-Butenyl ethyl ether, 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 2-Butenyl ethyl ether.
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InChI (IUPAC International Chemical Identifier) information of 2-Butenyl ethyl ether
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of 2-Butenyl ethyl ether is:
InChI=1S/C6H12O/c1-3-5-6-7-4-2/h3,5H,4,6H2,1-2H3/b5-3+
It can provide a standard way to encode the molecular information of 2-Butenyl ethyl ether 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 2-Butenyl ethyl ether is:
InChIKey=NDYRMWZHBBMBGD-HWKANZROSA-N
The InChIKey may allow easier web searches for 2-Butenyl ethyl ether, but it needs to be linked to the full InChI to get back to the original structure of the 2-Butenyl ethyl ether since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 2-Butenyl ethyl ether
The 2-Butenyl ethyl ether compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of 2-Butenyl ethyl ether including the registry numbers is given below, if available:
- 1476-06-8
- (E)-1-ethoxybut-2-ene
2-Butenyl ethyl ether Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of 2-Butenyl ethyl ether? |
|---|
| C6H12O |
| How many atoms and what are they in the 2-Butenyl ethyl ether structure? |
| 19 atom(s) - 12 Hydrogen atom(s), 6 Carbon atom(s), and 1 Oxygen atom(s) |
| How many chemical bonds and what are they in the 2-Butenyl ethyl ether structure? |
| 18 bond(s) - 6 non-H bond(s), 1 multiple bond(s), 3 rotatable bond(s), 1 double bond(s), and 1 ether(s) (aliphatic) |
| What’s the molecular weight of 2-Butenyl ethyl ether? |
| 100.15888 g/mol |
| What’s the SMILES string of 2-Butenyl ethyl ether? |
| CCOCC=CC |
| What’s the InChI of 2-Butenyl ethyl ether? |
| InChI=1S/C6H12O/c1-3-5-6-7-4-2/h3,5H,4,6H2,1-2H3/b5-3+ |
| What’s the InChIKey of 2-Butenyl ethyl ether? |
| NDYRMWZHBBMBGD-HWKANZROSA-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).