Structure & Deep Data 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 Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Tridecyl Benzoate molecule contains a total of 54 bond(s). There are 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). Images of the chemical structure of Tridecyl Benzoate are given below:
The 2D chemical structure image of Tridecyl Benzoate is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of Tridecyl Benzoate are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.
The 3D chemical structure image of Tridecyl Benzoate is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of Tridecyl Benzoate. Download structure data file (SDF/MOL) file of this compound.
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of Tridecyl Benzoate is provided here.
The Tridecyl Benzoate molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the Tridecyl Benzoate molecule can be increased or decreased by scrolling the mouse wheel.
The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of Tridecyl Benzoate can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to an image file.
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Additional Information for Identifying Tridecyl Benzoate Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of Tridecyl Benzoate
The SMILES string of Tridecyl Benzoate is CCCCCCCCCCCCCOC(=O)c1ccccc1, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Tridecyl Benzoate.
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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, which provides the information about the atoms, bonds, connectivity and coordinates of Tridecyl Benzoate. The Tridecyl Benzoate structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of Tridecyl Benzoate
The molecular formula of Tridecyl Benzoate is available in chemical formula page of Tridecyl Benzoate, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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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 in the molecular formula.
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Other names (synonyms) or registry numbers of Tridecyl Benzoate
The Tridecyl Benzoate compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of Tridecyl Benzoate including the various registry numbers, 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 the elements included the Tridecyl Benzoate molecule? |
| 54 atom(s) - 32 Hydrogen atom(s), 20 Carbon atom(s), and 2 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are included 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 Tridecyl Benzoate’s molecular weight? |
| 304.46688 g/mol |
| What’s the SMILES code of Tridecyl Benzoate? |
| CCCCCCCCCCCCCOC(=O)c1ccccc1 |
| What’s the InChI string 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 code of Tridecyl Benzoate? |
| PHXPEXIJLNFIBR-UHFFFAOYSA-N |
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The contents of this page can freely be shared if cited as follows:
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).