Formula of Hexanoic acid 4-vinylphenyl ester (C14H18O2)
Identification of Hexanoic acid 4-vinylphenyl ester Chemical Compound
| Chemical Formula | C14H18O2 |
|---|---|
| Molecular Weight | 218.29152 g/mol |
| IUPAC Name | 4-ethenylphenyl hexanoate |
| SMILES String | CCCCCC(=O)Oc1ccc(C=C)cc1 |
| InChI | InChI=1S/C14H18O2/c1-3-5-6-7-14(15)16-13-10-8-12(4-2)9-11-13/h4,8-11H,2-3,5-7H2,1H3 |
| InChIKey | ISLPMUXFIQVEEW-UHFFFAOYSA-N |
Chemical Formula Description
The Hexanoic acid 4-vinylphenyl ester molecule contains a total of 34 atom(s). There are 18 Hydrogen atom(s), 14 Carbon atom(s), and 2 Oxygen atom(s). A chemical formula of Hexanoic acid 4-vinylphenyl ester can therefore be written as:
C14H18O2
The chemical formula of Hexanoic acid 4-vinylphenyl 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 Hexanoic acid 4-vinylphenyl ester Molecule
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Structure Data File (SDF/MOL File) of Hexanoic acid 4-vinylphenyl ester
The structure data file (SDF/MOL File) of Hexanoic acid 4-vinylphenyl ester is available for download in the SDF page of Hexanoic acid 4-vinylphenyl ester providing the information about the atoms, bonds, connectivity and coordinates of Hexanoic acid 4-vinylphenyl ester, which is not completely available in the chemical formula representation. The Hexanoic acid 4-vinylphenyl 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 Hexanoic acid 4-vinylphenyl ester
The chemical structure image of Hexanoic acid 4-vinylphenyl ester is available in chemical structure page of Hexanoic acid 4-vinylphenyl ester, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of Hexanoic acid 4-vinylphenyl ester and the chemical bonds that hold the atoms together.
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Molecular weight of Hexanoic acid 4-vinylphenyl ester
The molecular weight of Hexanoic acid 4-vinylphenyl ester is available in molecular weight page of Hexanoic acid 4-vinylphenyl 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 Hexanoic acid 4-vinylphenyl ester.
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InChI (IUPAC International Chemical Identifier) information of Hexanoic acid 4-vinylphenyl ester
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of Hexanoic acid 4-vinylphenyl ester is:
InChI=1S/C14H18O2/c1-3-5-6-7-14(15)16-13-10-8-12(4-2)9-11-13/h4,8-11H,2-3,5-7H2,1H3
It can provide a standard way to encode the molecular information of Hexanoic acid 4-vinylphenyl 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 Hexanoic acid 4-vinylphenyl ester is:
InChIKey=ISLPMUXFIQVEEW-UHFFFAOYSA-N
The InChIKey may allow easier web searches for Hexanoic acid 4-vinylphenyl ester, but it needs to be linked to the full InChI to get back to the original structure of the Hexanoic acid 4-vinylphenyl ester since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Hexanoic acid 4-vinylphenyl ester
The Hexanoic acid 4-vinylphenyl ester compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of Hexanoic acid 4-vinylphenyl ester including the registry numbers is given below, if available:
- Hexanoic acid 4-vinylphenyl ester
Hexanoic acid 4-vinylphenyl ester Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of Hexanoic acid 4-vinylphenyl ester? |
|---|
| C14H18O2 |
| How many atoms and what are they in the Hexanoic acid 4-vinylphenyl ester structure? |
| 34 atom(s) - 18 Hydrogen atom(s), 14 Carbon atom(s), and 2 Oxygen atom(s) |
| How many chemical bonds and what are they in the Hexanoic acid 4-vinylphenyl ester structure? |
| 34 bond(s) - 16 non-H bond(s), 8 multiple bond(s), 7 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), and 1 ester(s) (aliphatic) |
| What’s the molecular weight of Hexanoic acid 4-vinylphenyl ester? |
| 218.29152 g/mol |
| What’s the SMILES string of Hexanoic acid 4-vinylphenyl ester? |
| CCCCCC(=O)Oc1ccc(C=C)cc1 |
| What’s the InChI of Hexanoic acid 4-vinylphenyl ester? |
| InChI=1S/C14H18O2/c1-3-5-6-7-14(15)16-13-10-8-12(4-2)9-11-13/h4,8-11H,2-3,5-7H2,1H3 |
| What’s the InChIKey of Hexanoic acid 4-vinylphenyl ester? |
| ISLPMUXFIQVEEW-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).