Formula of Tridecyl Benzoate (C20H32O2)
Identification of Tridecyl Benzoate Chemical Compound
| Chemical Formula | C20H32O2 |
|---|---|
| Molecular Weight | 304.46688 g/mol |
| IUPAC Name | tridecyl benzoate |
| SMILES String | CCCCCCCCCCCCCOC(=O)c1ccccc1 |
| InChI | InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-15-18-22-20(21)19-16-13-12-14-17-19/h12-14,16-17H,2-11,15,18H2,1H3 |
| InChIKey | PHXPEXIJLNFIBR-UHFFFAOYSA-N |
Chemical Formula Description
The Tridecyl Benzoate molecule contains a total of 54 atom(s). There are 32 Hydrogen atom(s), 20 Carbon atom(s), and 2 Oxygen atom(s). A chemical formula of Tridecyl Benzoate can therefore be written as:
C20H32O2
The chemical formula of Tridecyl Benzoate 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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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Tridecyl Benzoate Molecule
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Structure Data File (SDF/MOL File) of Tridecyl Benzoate
The structure data file (SDF/MOL File) of Tridecyl Benzoate is available for download in the SDF page of Tridecyl Benzoate providing the information about the atoms, bonds, connectivity and coordinates of Tridecyl Benzoate, which is not completely available in the chemical formula representation. The Tridecyl Benzoate structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of Tridecyl Benzoate
The chemical structure image of Tridecyl Benzoate is available in chemical structure page of Tridecyl Benzoate, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of Tridecyl Benzoate and the chemical bonds that hold the atoms together.
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Molecular weight of Tridecyl Benzoate
The molecular weight of Tridecyl Benzoate is available in molecular weight page of Tridecyl Benzoate, 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 Tridecyl Benzoate.
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InChI (IUPAC International Chemical Identifier) information of Tridecyl Benzoate
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of Tridecyl Benzoate is:
InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-15-18-22-20(21)19-16-13-12-14-17-19/h12-14,16-17H,2-11,15,18H2,1H3
It can provide a standard way to encode the molecular information of Tridecyl Benzoate 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 Tridecyl Benzoate is:
InChIKey=PHXPEXIJLNFIBR-UHFFFAOYSA-N
The InChIKey may allow easier web searches for Tridecyl Benzoate, but it needs to be linked to the full InChI to get back to the original structure of the Tridecyl Benzoate since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Tridecyl Benzoate
The Tridecyl Benzoate compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of Tridecyl Benzoate including the registry numbers is given below, if available:
- Benzoic acid, tridecyl ester
- G1OS0ZG42I
- Benzoic acid tridecyl ester
Tridecyl Benzoate Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of Tridecyl Benzoate? |
|---|
| C20H32O2 |
| How many atoms and what are they in the Tridecyl Benzoate structure? |
| 54 atom(s) - 32 Hydrogen atom(s), 20 Carbon atom(s), and 2 Oxygen atom(s) |
| How many chemical bonds and what are they in the Tridecyl Benzoate structure? |
| 54 bond(s) - 22 non-H bond(s), 7 multiple bond(s), 14 rotatable bond(s), 1 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), and 1 ester(s) (aromatic) |
| What’s the molecular weight of Tridecyl Benzoate? |
| 304.46688 g/mol |
| What’s the SMILES string of Tridecyl Benzoate? |
| CCCCCCCCCCCCCOC(=O)c1ccccc1 |
| What’s the InChI of Tridecyl Benzoate? |
| InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-15-18-22-20(21)19-16-13-12-14-17-19/h12-14,16-17H,2-11,15,18H2,1H3 |
| What’s the InChIKey of Tridecyl Benzoate? |
| PHXPEXIJLNFIBR-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).