Formula of Dibutyric acid 2-butyne-1,4-diyl ester (C12H18O4)
Identification of Dibutyric acid 2-butyne-1,4-diyl ester Chemical Compound
| Chemical Formula | C12H18O4 |
|---|---|
| Molecular Weight | 226.26892 g/mol |
| IUPAC Name | 4-(butanoyloxy)but-2-yn-1-yl butanoate |
| SMILES String | CCCC(=O)OCC#CCOC(=O)CCC |
| InChI | InChI=1S/C12H18O4/c1-3-7-11(13)15-9-5-6-10-16-12(14)8-4-2/h3-4,7-10H2,1-2H3 |
| InChIKey | MKXMTQIYDPRIAI-UHFFFAOYSA-N |
Chemical Formula Description
The Dibutyric acid 2-butyne-1,4-diyl ester molecule contains a total of 34 atom(s). There are 18 Hydrogen atom(s), 12 Carbon atom(s), and 4 Oxygen atom(s). A chemical formula of Dibutyric acid 2-butyne-1,4-diyl ester can therefore be written as:
C12H18O4
The chemical formula of Dibutyric acid 2-butyne-1,4-diyl ester 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 Dibutyric acid 2-butyne-1,4-diyl ester Molecule
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Structure Data File (SDF/MOL File) of Dibutyric acid 2-butyne-1,4-diyl ester
The structure data file (SDF/MOL File) of Dibutyric acid 2-butyne-1,4-diyl ester is available for download in the SDF page of Dibutyric acid 2-butyne-1,4-diyl ester providing the information about the atoms, bonds, connectivity and coordinates of Dibutyric acid 2-butyne-1,4-diyl ester, which is not completely available in the chemical formula representation. The Dibutyric acid 2-butyne-1,4-diyl ester structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of Dibutyric acid 2-butyne-1,4-diyl ester
The chemical structure image of Dibutyric acid 2-butyne-1,4-diyl ester is available in chemical structure page of Dibutyric acid 2-butyne-1,4-diyl ester, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of Dibutyric acid 2-butyne-1,4-diyl ester and the chemical bonds that hold the atoms together.
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Molecular weight of Dibutyric acid 2-butyne-1,4-diyl ester
The molecular weight of Dibutyric acid 2-butyne-1,4-diyl ester is available in molecular weight page of Dibutyric acid 2-butyne-1,4-diyl ester, 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 Dibutyric acid 2-butyne-1,4-diyl ester.
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InChI (IUPAC International Chemical Identifier) information of Dibutyric acid 2-butyne-1,4-diyl ester
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of Dibutyric acid 2-butyne-1,4-diyl ester is:
InChI=1S/C12H18O4/c1-3-7-11(13)15-9-5-6-10-16-12(14)8-4-2/h3-4,7-10H2,1-2H3
It can provide a standard way to encode the molecular information of Dibutyric acid 2-butyne-1,4-diyl ester 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 Dibutyric acid 2-butyne-1,4-diyl ester is:
InChIKey=MKXMTQIYDPRIAI-UHFFFAOYSA-N
The InChIKey may allow easier web searches for Dibutyric acid 2-butyne-1,4-diyl ester, but it needs to be linked to the full InChI to get back to the original structure of the Dibutyric acid 2-butyne-1,4-diyl ester since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Dibutyric acid 2-butyne-1,4-diyl ester
The Dibutyric acid 2-butyne-1,4-diyl ester compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of Dibutyric acid 2-butyne-1,4-diyl ester including the registry numbers is given below, if available:
- Dibutyric acid 2-butyne-1,4-diyl ester
Dibutyric acid 2-butyne-1,4-diyl ester Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of Dibutyric acid 2-butyne-1,4-diyl ester? |
|---|
| C12H18O4 |
| How many atoms and what are they in the Dibutyric acid 2-butyne-1,4-diyl ester structure? |
| 34 atom(s) - 18 Hydrogen atom(s), 12 Carbon atom(s), and 4 Oxygen atom(s) |
| How many chemical bonds and what are they in the Dibutyric acid 2-butyne-1,4-diyl ester structure? |
| 33 bond(s) - 15 non-H bond(s), 3 multiple bond(s), 8 rotatable bond(s), 2 double bond(s), 1 triple bond(s), and 2 ester(s) (aliphatic) |
| What’s the molecular weight of Dibutyric acid 2-butyne-1,4-diyl ester? |
| 226.26892 g/mol |
| What’s the SMILES string of Dibutyric acid 2-butyne-1,4-diyl ester? |
| CCCC(=O)OCC#CCOC(=O)CCC |
| What’s the InChI of Dibutyric acid 2-butyne-1,4-diyl ester? |
| InChI=1S/C12H18O4/c1-3-7-11(13)15-9-5-6-10-16-12(14)8-4-2/h3-4,7-10H2,1-2H3 |
| What’s the InChIKey of Dibutyric acid 2-butyne-1,4-diyl ester? |
| MKXMTQIYDPRIAI-UHFFFAOYSA-N |
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technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).