Molecular Weight of Heptyl benzoate (C14H20O2)
Identification of Heptyl benzoate Chemical Compound
| Chemical Formula | C14H20O2 |
|---|---|
| Molecular Weight | 220.3074 g/mol |
| IUPAC Name | heptyl benzoate |
| SMILES String | CCCCCCCOC(=O)c1ccccc1 |
| InChI | InChI=1S/C14H20O2/c1-2-3-4-5-9-12-16-14(15)13-10-7-6-8-11-13/h6-8,10-11H,2-5,9,12H2,1H3 |
| InChIKey | UMFTYCUYCNMERS-UHFFFAOYSA-N |
Molecular Weight Description
The Heptyl benzoate molecule consists of 20 Hydrogen atom(s), 14 Carbon atom(s), and 2 Oxygen atom(s) - a total of 36 atom(s). The molecular weight of Heptyl benzoate is determined by the sum of the atomic weights of each constituent element multiplied by the number of atoms, which is calculated to be:
$$ 220.3074 · \frac{g}{mol} $$
The exact term of the above molecular weight is “molar mass”, which is based on the atomic mass of each element. Molecular weight is actually an older term of “relative molar mass” or “molecular mass”, which is a dimensionless quantity equal to the molar mass divided by the molar mass constant defined by 1 g/mol.
Molecular masses are calculated from the standard atomic weights of each nuclide, while molar masses are calculated from the atomic mass of each element. The atomic mass takes into account the isotopic distribution of the element in a given sample.
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Heptyl benzoate Molecule
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Structure Data File (SDF/MOL File) of Heptyl benzoate
The structure data file (SDF/MOL File) of Heptyl benzoate is available for download in the SDF page of Heptyl benzoate, which provides the information on atoms, bonds, connectivity and coordinates of Heptyl benzoate. The Heptyl benzoate structure data file can be imported to most of the chemistry-related software, providing three-dimensional visualization and further analysis.
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Chemical structure of Heptyl benzoate
The molecular structure image of Heptyl benzoate is available in chemical structure page of Heptyl benzoate, which provides the molecular geometry information, i.e., the spatial arrangement of atoms in Heptyl benzoate and the chemical bonds that hold the atoms together.
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Chemical formula of Heptyl benzoate
The molecular formula of Heptyl benzoate is given in chemical formula page of Heptyl 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 Heptyl benzoate
In addition to the molecular weight information, the structural information of Heptyl benzoate in a textual expression is available via InChi. The full standard InChI of Heptyl benzoate is given below:
InChI=1S/C14H20O2/c1-2-3-4-5-9-12-16-14(15)13-10-7-6-8-11-13/h6-8,10-11H,2-5,9,12H2,1H3
It can provide a way to encode the molecular information of Heptyl 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 Heptyl benzoate is:
InChIKey=UMFTYCUYCNMERS-UHFFFAOYSA-N
It may allow easier web searches for Heptyl benzoate. The InChIKey, however, needs to be linked to the full InChI as well in order to get back to the original structure of the Heptyl benzoate as the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Heptyl benzoate
There may be different names of the Heptyl benzoate compound depending on the various situations of industrial applications, which are given below including the registry numbers if available:
- AR-1J1569
- Heptyl benzoate #
- n-heptyl benzoate
- 7155-12-6
- BENZOIC ACID HEPTYL ESTER
- Benzoic acid, heptyl ester
Heptyl benzoate Identification Summary Frequently Asked Questions (FAQs)
| What’s the formula of Heptyl benzoate? |
|---|
| C14H20O2 |
| How many atoms and what are the elements in the Heptyl benzoate molecule? |
| 36 atom(s) - 20 Hydrogen atom(s), 14 Carbon atom(s), and 2 Oxygen atom(s) |
| How many chemical bonds and what types of bonds are in the Heptyl benzoate structure? |
| 36 bond(s) - 16 non-H bond(s), 7 multiple bond(s), 8 rotatable bond(s), 1 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), and 1 ester(s) (aromatic) |
| What’s the molar mass of Heptyl benzoate? |
| 220.3074 g/mol |
| What’s the SMILES format of Heptyl benzoate? |
| CCCCCCCOC(=O)c1ccccc1 |
| What’s the InChI format of Heptyl benzoate? |
| InChI=1S/C14H20O2/c1-2-3-4-5-9-12-16-14(15)13-10-7-6-8-11-13/h6-8,10-11H,2-5,9,12H2,1H3 |
| What’s the InChIKey string of Heptyl benzoate? |
| UMFTYCUYCNMERS-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).