SDF/Mol File 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 |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of Tridecyl Benzoate is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of Tridecyl Benzoate molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
Search Another SDF·MOL File
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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 Tridecyl Benzoate Molecule
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Chemical structure of Tridecyl Benzoate
By visualizing the structure data file (SDF/MOL File) above, 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 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 masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of Tridecyl Benzoate
The chemical formula of Tridecyl Benzoate is given 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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InChI (IUPAC International Chemical Identifier) information of Tridecyl Benzoate
An alternative way of expressing structural information in text format 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 be named differently depending on the various situations of industrial applications. Other names (synonyms) of Tridecyl Benzoate including the registry numbers are listed below, if available:
- Benzoic acid, tridecyl ester
- G1OS0ZG42I
- Benzoic acid tridecyl ester
Tridecyl Benzoate Identification Summary Frequently Asked Questions (FAQs)
| What’s the Tridecyl Benzoate formula? |
|---|
| C20H32O2 |
| How many atoms and what elements are included in 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 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 Tridecyl Benzoate’s molar mass? |
| 304.46688 g/mol |
| What’s the SMILES structure of Tridecyl Benzoate? |
| CCCCCCCCCCCCCOC(=O)c1ccccc1 |
| What’s the InChI code 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 format 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).