SDF/Mol File of OCTYL 4-FORMYLBENZOATE (C16H22O3)
Identification of OCTYL 4-FORMYLBENZOATE Chemical Compound
| Chemical Formula | C16H22O3 |
|---|---|
| Molecular Weight | 262.34408 g/mol |
| IUPAC Name | octyl 4-formylbenzoate |
| SMILES String | CCCCCCCCOC(=O)c1ccc(C=O)cc1 |
| InChI | InChI=1S/C16H22O3/c1-2-3-4-5-6-7-12-19-16(18)15-10-8-14(13-17)9-11-15/h8-11,13H,2-7,12H2,1H3 |
| InChIKey | BJRYGRGGLTYREP-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of OCTYL 4-FORMYLBENZOATE 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 OCTYL 4-FORMYLBENZOATE 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.
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying OCTYL 4-FORMYLBENZOATE Molecule
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Chemical structure of OCTYL 4-FORMYLBENZOATE
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of OCTYL 4-FORMYLBENZOATE is available in chemical structure page of OCTYL 4-FORMYLBENZOATE, 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 OCTYL 4-FORMYLBENZOATE
The molecular weight of OCTYL 4-FORMYLBENZOATE is available in molecular weight page of OCTYL 4-FORMYLBENZOATE, 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 OCTYL 4-FORMYLBENZOATE
The chemical formula of OCTYL 4-FORMYLBENZOATE is given in chemical formula page of OCTYL 4-FORMYLBENZOATE, 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 OCTYL 4-FORMYLBENZOATE
An alternative way of expressing structural information in text format is InChI. The full standard InChI of OCTYL 4-FORMYLBENZOATE is:
InChI=1S/C16H22O3/c1-2-3-4-5-6-7-12-19-16(18)15-10-8-14(13-17)9-11-15/h8-11,13H,2-7,12H2,1H3
It can provide a standard way to encode the molecular information of OCTYL 4-FORMYLBENZOATE 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 OCTYL 4-FORMYLBENZOATE is:
InChIKey=BJRYGRGGLTYREP-UHFFFAOYSA-N
The InChIKey may allow easier web searches for OCTYL 4-FORMYLBENZOATE, but it needs to be linked to the full InChI to get back to the original structure of the OCTYL 4-FORMYLBENZOATE since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of OCTYL 4-FORMYLBENZOATE
The OCTYL 4-FORMYLBENZOATE compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of OCTYL 4-FORMYLBENZOATE including the registry numbers are listed below, if available:
- p-octyloxycarbonylbenzaldehyde
- 97051-60-0
- Benzoic acid, 4-formyl-, octyl ester
OCTYL 4-FORMYLBENZOATE Identification Summary Frequently Asked Questions (FAQs)
| What’s the OCTYL 4-FORMYLBENZOATE formula? |
|---|
| C16H22O3 |
| How many atoms and what elements are included in the OCTYL 4-FORMYLBENZOATE molecule? |
| 41 atom(s) - 22 Hydrogen atom(s), 16 Carbon atom(s), and 3 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the OCTYL 4-FORMYLBENZOATE structure? |
| 41 bond(s) - 19 non-H bond(s), 8 multiple bond(s), 10 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 ester(s) (aromatic), and 1 aldehyde(s) (aromatic) |
| What’s the OCTYL 4-FORMYLBENZOATE’s molar mass? |
| 262.34408 g/mol |
| What’s the SMILES structure of OCTYL 4-FORMYLBENZOATE? |
| CCCCCCCCOC(=O)c1ccc(C=O)cc1 |
| What’s the InChI code of OCTYL 4-FORMYLBENZOATE? |
| InChI=1S/C16H22O3/c1-2-3-4-5-6-7-12-19-16(18)15-10-8-14(13-17)9-11-15/h8-11,13H,2-7,12H2,1H3 |
| What’s the InChIKey format of OCTYL 4-FORMYLBENZOATE? |
| BJRYGRGGLTYREP-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).