Formula of DIETHYL METHYLMALONATE (C8H14O4)
Identification of DIETHYL METHYLMALONATE Chemical Compound
| Chemical Formula | C8H14O4 |
|---|---|
| Molecular Weight | 174.19436 g/mol |
| IUPAC Name | 1,3-diethyl 2-methylpropanedioate |
| SMILES String | CCOC(=O)C(C)C(=O)OCC |
| InChI | InChI=1S/C8H14O4/c1-4-11-7(9)6(3)8(10)12-5-2/h6H,4-5H2,1-3H3 |
| InChIKey | UPQZOUHVTJNGFK-UHFFFAOYSA-N |
Chemical Formula Description
The DIETHYL METHYLMALONATE molecule contains a total of 26 atom(s). There are 14 Hydrogen atom(s), 8 Carbon atom(s), and 4 Oxygen atom(s). A chemical formula of DIETHYL METHYLMALONATE can therefore be written as:
C8H14O4
The chemical formula of DIETHYL METHYLMALONATE 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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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying DIETHYL METHYLMALONATE Molecule
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Structure Data File (SDF/MOL File) of DIETHYL METHYLMALONATE
The structure data file (SDF/MOL File) of DIETHYL METHYLMALONATE is available for download in the SDF page of DIETHYL METHYLMALONATE providing the information about the atoms, bonds, connectivity and coordinates of DIETHYL METHYLMALONATE, which is not completely available in the chemical formula representation. The DIETHYL METHYLMALONATE structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of DIETHYL METHYLMALONATE
The chemical structure image of DIETHYL METHYLMALONATE is available in chemical structure page of DIETHYL METHYLMALONATE, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of DIETHYL METHYLMALONATE and the chemical bonds that hold the atoms together.
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Molecular weight of DIETHYL METHYLMALONATE
The molecular weight of DIETHYL METHYLMALONATE is available in molecular weight page of DIETHYL METHYLMALONATE, 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 DIETHYL METHYLMALONATE.
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InChI (IUPAC International Chemical Identifier) information of DIETHYL METHYLMALONATE
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of DIETHYL METHYLMALONATE is:
InChI=1S/C8H14O4/c1-4-11-7(9)6(3)8(10)12-5-2/h6H,4-5H2,1-3H3
It can provide a standard way to encode the molecular information of DIETHYL METHYLMALONATE 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 DIETHYL METHYLMALONATE is:
InChIKey=UPQZOUHVTJNGFK-UHFFFAOYSA-N
The InChIKey may allow easier web searches for DIETHYL METHYLMALONATE, but it needs to be linked to the full InChI to get back to the original structure of the DIETHYL METHYLMALONATE since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of DIETHYL METHYLMALONATE
The DIETHYL METHYLMALONATE compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of DIETHYL METHYLMALONATE including the registry numbers is given below, if available:
- 581796-71-6
- Z1258578268
- F0001-1595
- PROPYL, 3-ETHOXY-2-(ETHOXYCARBONYL)-3-OXO-
- I14-1443
- Diethyl methylmalonate, puriss., >=99.0% (GC)
- C-05839
- Propanedioicacid, 2-methyl-, 1,3-diethyl ester
- Propanedioic acid, 2-methyl-, diethyl ester
- Malonic acid, methyl-, diethyl ester (8CI)
- M0366
- H383
- 141885-94-1
- 2-methyl-propanedioic acid diethyl ester
- RTR-037263
- Methylpropanedioic acid, diethyl ester
- Methyl-propanedioic acid diethyl ester
- MFCD00009162
- ANW-33612
- Methylpropanedioic acid diethyl ester
- diethyl 2-methylpropane-1,3-dioate
- DIETHYL METHYLMALONATE, TECH
- 2-methyl-malonic acid diethyl ester
- 2-Methylmalonic acid diethyl ester
- Methylmalonic acid, diethyl ester
- Methyl-malonic acid diethyl ester
- methylmalonic acid diethylester
- Diethyl methylmalonate, 99%
- 2-Methylmalonic acid diethyl
- diethyl alpha-methylmalonate
- diethyl 2-methyl-malonate
- diethyl monomethylmalonate
- diethyl methyl-malonate
- Ethyl methylmalonate (VAN)
- M-4140
- Propanedioic acid, 2-methyl-, 1,3-diethyl ester
- DIETHYLMETHYLMALONATE
- Malonic acid, methyl-, diethyl ester
- diethyl methylpropanedioate
- Ethyl methylmalonate
- diethyl 2-methylpropanedioate
- Propanedioic acid, methyl-, diethyl ester
- Diethyl 2-methylmalonate
- Methylmalonic acid diethyl ester
- 609-08-5
- DIETHYL METHYLMALONATE
DIETHYL METHYLMALONATE Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of DIETHYL METHYLMALONATE? |
|---|
| C8H14O4 |
| How many atoms and what are they in the DIETHYL METHYLMALONATE structure? |
| 26 atom(s) - 14 Hydrogen atom(s), 8 Carbon atom(s), and 4 Oxygen atom(s) |
| How many chemical bonds and what are they in the DIETHYL METHYLMALONATE structure? |
| 25 bond(s) - 11 non-H bond(s), 2 multiple bond(s), 6 rotatable bond(s), 2 double bond(s), and 2 ester(s) (aliphatic) |
| What’s the molecular weight of DIETHYL METHYLMALONATE? |
| 174.19436 g/mol |
| What’s the SMILES string of DIETHYL METHYLMALONATE? |
| CCOC(=O)C(C)C(=O)OCC |
| What’s the InChI of DIETHYL METHYLMALONATE? |
| InChI=1S/C8H14O4/c1-4-11-7(9)6(3)8(10)12-5-2/h6H,4-5H2,1-3H3 |
| What’s the InChIKey of DIETHYL METHYLMALONATE? |
| UPQZOUHVTJNGFK-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).