SDF/Mol File 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 |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 2-Butenyl ethyl ether 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 2-Butenyl ethyl ether 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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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 2-Butenyl ethyl ether Molecule
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Chemical structure of 2-Butenyl ethyl ether
By visualizing the structure data file (SDF/MOL File) above, 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 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 masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of 2-Butenyl ethyl ether
The chemical formula of 2-Butenyl ethyl ether is given in chemical formula page of 2-Butenyl ethyl ether, 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 2-Butenyl ethyl ether
An alternative way of expressing structural information in text format 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 be named differently depending on the various situations of industrial applications. Other names (synonyms) of 2-Butenyl ethyl ether including the registry numbers are listed below, if available:
- 1476-06-8
- (E)-1-ethoxybut-2-ene
2-Butenyl ethyl ether Identification Summary Frequently Asked Questions (FAQs)
| What’s the 2-Butenyl ethyl ether formula? |
|---|
| C6H12O |
| How many atoms and what elements are included in the 2-Butenyl ethyl ether molecule? |
| 19 atom(s) - 12 Hydrogen atom(s), 6 Carbon atom(s), and 1 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are 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 2-Butenyl ethyl ether’s molar mass? |
| 100.15888 g/mol |
| What’s the SMILES structure of 2-Butenyl ethyl ether? |
| CCOCC=CC |
| What’s the InChI code 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 format 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).