SDF/Mol File of Diethoxymethane (C5H12O2)
Identification of Diethoxymethane Chemical Compound
Chemical Formula | C5H12O2 |
---|---|
Molecular Weight | 104.14758 g/mol |
IUPAC Name | (ethoxymethoxy)ethane |
SMILES String | CCOCOCC |
InChI | InChI=1S/C5H12O2/c1-3-6-5-7-4-2/h3-5H2,1-2H3 |
InChIKey | KLKFAASOGCDTDT-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of Diethoxymethane 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 Diethoxymethane 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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- 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 Diethoxymethane Molecule
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Chemical structure of Diethoxymethane
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of Diethoxymethane is available in chemical structure page of Diethoxymethane, 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 Diethoxymethane
The molecular weight of Diethoxymethane is available in molecular weight page of Diethoxymethane, 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 Diethoxymethane
The chemical formula of Diethoxymethane is given in chemical formula page of Diethoxymethane, 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 Diethoxymethane
An alternative way of expressing structural information in text format is InChI. The full standard InChI of Diethoxymethane is:
InChI=1S/C5H12O2/c1-3-6-5-7-4-2/h3-5H2,1-2H3
It can provide a standard way to encode the molecular information of Diethoxymethane 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 Diethoxymethane is:
InChIKey=KLKFAASOGCDTDT-UHFFFAOYSA-N
The InChIKey may allow easier web searches for Diethoxymethane, but it needs to be linked to the full InChI to get back to the original structure of the Diethoxymethane since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Diethoxymethane
The Diethoxymethane compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of Diethoxymethane including the registry numbers are listed below, if available:
- C-28331
- BBV-34551526
- AR-1A7671
- KST-1A5033
- Formaldehyde diethyl acetal, absolute, over molecular sieve (H2O <=0.01%), >=99.0% (GC)
- Diethoxymethane, 99.7%, contains 50-150 ppm BHT as stabilizer
- Z1258578245
- Q-200970
- I14-6030
- Diethoxymethane [UN2373] [Flammable liquid]
- Diethoxymethane [UN2373] [Flammable liquid]
- AZ0001-0061
- D0457
- CAS-462-95-3
- UN 2373
- RTR-032201
- Ethane,1,1'-[methylenebis(oxy)]bis-
- MFCD00009246
- ANW-42293
- Ethane,1'-[methylenebis(oxy)]bis-
- 56IT408V5Y
- Methylene Glycol Diethyl Ether
- Formaldehyde, diethyl acetal
- 1-(Ethoxymethoxy)ethane #
- 1-(Ethoxymethoxy)ethane
- 3,5-Dioxaheptane
- Ethane, 1,1'-(methylenebis(oxy))bis-
- ethoxymethoxyethane
- Ethane, 1,1'-[methylenebis(oxy)]bis-
- 3,5-Dioxaheptene
- 1,1-DIETHOXYMETHANE
- Ethoxymethyl ethyl ether
- Methane, diethoxy-
- Diethoxy methane
- Diethylformal
- Formaldehyde diethyl acetal
- Ethylal
- 462-95-3
- Diethoxymethane
Diethoxymethane Identification Summary Frequently Asked Questions (FAQs)
What’s the Diethoxymethane formula? |
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C5H12O2 |
How many atoms and what elements are included in the Diethoxymethane molecule? |
19 atom(s) - 12 Hydrogen atom(s), 5 Carbon atom(s), and 2 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are in the Diethoxymethane structure? |
18 bond(s) - 6 non-H bond(s), 4 rotatable bond(s), and 2 ether(s) (aliphatic) |
What’s the Diethoxymethane’s molar mass? |
104.14758 g/mol |
What’s the SMILES structure of Diethoxymethane? |
CCOCOCC |
What’s the InChI code of Diethoxymethane? |
InChI=1S/C5H12O2/c1-3-6-5-7-4-2/h3-5H2,1-2H3 |
What’s the InChIKey format of Diethoxymethane? |
KLKFAASOGCDTDT-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).