SDF/Mol File of (2-ethoxy-2,2-dimethoxyethyl)benzene (C12H18O3)
Identification of (2-ethoxy-2,2-dimethoxyethyl)benzene Chemical Compound
| Chemical Formula | C12H18O3 |
|---|---|
| Molecular Weight | 210.26952 g/mol |
| IUPAC Name | (2-ethoxy-2,2-dimethoxyethyl)benzene |
| SMILES String | CCOC(Cc1ccccc1)(OC)OC |
| InChI | InChI=1S/C12H18O3/c1-4-15-12(13-2,14-3)10-11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3 |
| InChIKey | WNYIHBJJHMZZDB-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of (2-ethoxy-2,2-dimethoxyethyl)benzene 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-ethoxy-2,2-dimethoxyethyl)benzene 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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Additional Information for Identifying (2-ethoxy-2,2-dimethoxyethyl)benzene Molecule
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Chemical structure of (2-ethoxy-2,2-dimethoxyethyl)benzene
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of (2-ethoxy-2,2-dimethoxyethyl)benzene is available in chemical structure page of (2-ethoxy-2,2-dimethoxyethyl)benzene, 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-ethoxy-2,2-dimethoxyethyl)benzene
The molecular weight of (2-ethoxy-2,2-dimethoxyethyl)benzene is available in molecular weight page of (2-ethoxy-2,2-dimethoxyethyl)benzene, 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-ethoxy-2,2-dimethoxyethyl)benzene
The chemical formula of (2-ethoxy-2,2-dimethoxyethyl)benzene is given in chemical formula page of (2-ethoxy-2,2-dimethoxyethyl)benzene, 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-ethoxy-2,2-dimethoxyethyl)benzene
An alternative way of expressing structural information in text format is InChI. The full standard InChI of (2-ethoxy-2,2-dimethoxyethyl)benzene is:
InChI=1S/C12H18O3/c1-4-15-12(13-2,14-3)10-11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3
It can provide a standard way to encode the molecular information of (2-ethoxy-2,2-dimethoxyethyl)benzene 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-ethoxy-2,2-dimethoxyethyl)benzene is:
InChIKey=WNYIHBJJHMZZDB-UHFFFAOYSA-N
The InChIKey may allow easier web searches for (2-ethoxy-2,2-dimethoxyethyl)benzene, but it needs to be linked to the full InChI to get back to the original structure of the (2-ethoxy-2,2-dimethoxyethyl)benzene since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of (2-ethoxy-2,2-dimethoxyethyl)benzene
The (2-ethoxy-2,2-dimethoxyethyl)benzene compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of (2-ethoxy-2,2-dimethoxyethyl)benzene including the registry numbers are listed below, if available:
None available.
(2-ethoxy-2,2-dimethoxyethyl)benzene Identification Summary Frequently Asked Questions (FAQs)
| What’s the (2-ethoxy-2,2-dimethoxyethyl)benzene formula? |
|---|
| C12H18O3 |
| How many atoms and what elements are included in the (2-ethoxy-2,2-dimethoxyethyl)benzene molecule? |
| 33 atom(s) - 18 Hydrogen atom(s), 12 Carbon atom(s), and 3 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the (2-ethoxy-2,2-dimethoxyethyl)benzene structure? |
| 33 bond(s) - 15 non-H bond(s), 6 multiple bond(s), 6 rotatable bond(s), 6 aromatic bond(s), 1 six-membered ring(s), and 3 ether(s) (aliphatic) |
| What’s the (2-ethoxy-2,2-dimethoxyethyl)benzene’s molar mass? |
| 210.26952 g/mol |
| What’s the SMILES structure of (2-ethoxy-2,2-dimethoxyethyl)benzene? |
| CCOC(Cc1ccccc1)(OC)OC |
| What’s the InChI code of (2-ethoxy-2,2-dimethoxyethyl)benzene? |
| InChI=1S/C12H18O3/c1-4-15-12(13-2,14-3)10-11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3 |
| What’s the InChIKey format of (2-ethoxy-2,2-dimethoxyethyl)benzene? |
| WNYIHBJJHMZZDB-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).