Molecular Weight of 4-benzoyloxybut-2-ynyl benzoate (C18H14O4)
Identification of 4-benzoyloxybut-2-ynyl benzoate Chemical Compound
Chemical Formula | C18H14O4 |
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Molecular Weight | 294.30136 g/mol |
IUPAC Name | 4-(benzoyloxy)but-2-yn-1-yl benzoate |
SMILES String | O=C(OCC#CCOC(=O)c1ccccc1)c2ccccc2 |
InChI | InChI=1S/C18H14O4/c19-17(15-9-3-1-4-10-15)21-13-7-8-14-22-18(20)16-11-5-2-6-12-16/h1-6,9-12H,13-14H2 |
InChIKey | QFMWXECDLWDFTN-UHFFFAOYSA-N |
Molecular Weight Description
The 4-benzoyloxybut-2-ynyl benzoate molecule consists of 14 Hydrogen atom(s), 18 Carbon atom(s), and 4 Oxygen atom(s) - a total of 36 atom(s). The molecular weight of 4-benzoyloxybut-2-ynyl 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:
$$ 294.30136 · \frac{g}{mol} $$
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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Additional Information for Identifying 4-benzoyloxybut-2-ynyl benzoate Molecule
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Structure Data File (SDF/MOL File) of 4-benzoyloxybut-2-ynyl benzoate
The structure data file (SDF/MOL File) of 4-benzoyloxybut-2-ynyl benzoate is available for download in the SDF page of 4-benzoyloxybut-2-ynyl benzoate, which provides the information on atoms, bonds, connectivity and coordinates of 4-benzoyloxybut-2-ynyl benzoate. The 4-benzoyloxybut-2-ynyl 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 4-benzoyloxybut-2-ynyl benzoate
The molecular structure image of 4-benzoyloxybut-2-ynyl benzoate is available in chemical structure page of 4-benzoyloxybut-2-ynyl benzoate, which provides the molecular geometry information, i.e., the spatial arrangement of atoms in 4-benzoyloxybut-2-ynyl benzoate and the chemical bonds that hold the atoms together.
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Chemical formula of 4-benzoyloxybut-2-ynyl benzoate
The molecular formula of 4-benzoyloxybut-2-ynyl benzoate is given in chemical formula page of 4-benzoyloxybut-2-ynyl 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 4-benzoyloxybut-2-ynyl benzoate
In addition to the molecular weight information, the structural information of 4-benzoyloxybut-2-ynyl benzoate in a textual expression is available via InChi. The full standard InChI of 4-benzoyloxybut-2-ynyl benzoate is given below:
InChI=1S/C18H14O4/c19-17(15-9-3-1-4-10-15)21-13-7-8-14-22-18(20)16-11-5-2-6-12-16/h1-6,9-12H,13-14H2
It can provide a way to encode the molecular information of 4-benzoyloxybut-2-ynyl 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 4-benzoyloxybut-2-ynyl benzoate is:
InChIKey=QFMWXECDLWDFTN-UHFFFAOYSA-N
It may allow easier web searches for 4-benzoyloxybut-2-ynyl 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 4-benzoyloxybut-2-ynyl benzoate as the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 4-benzoyloxybut-2-ynyl benzoate
There may be different names of the 4-benzoyloxybut-2-ynyl benzoate compound depending on the various situations of industrial applications, which are given below including the registry numbers if available:
- SR-01000631879-1
- Dibenzoic acid 2-butyne-1,4-diyl ester
- CCG-41831
- 4-benzoyloxybut-2-ynyl benzoate
4-benzoyloxybut-2-ynyl benzoate Identification Summary Frequently Asked Questions (FAQs)
What’s the formula of 4-benzoyloxybut-2-ynyl benzoate? |
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C18H14O4 |
How many atoms and what are the elements in the 4-benzoyloxybut-2-ynyl benzoate molecule? |
36 atom(s) - 14 Hydrogen atom(s), 18 Carbon atom(s), and 4 Oxygen atom(s) |
How many chemical bonds and what types of bonds are in the 4-benzoyloxybut-2-ynyl benzoate structure? |
37 bond(s) - 23 non-H bond(s), 15 multiple bond(s), 6 rotatable bond(s), 2 double bond(s), 1 triple bond(s), 12 aromatic bond(s), 2 six-membered ring(s), and 2 ester(s) (aromatic) |
What’s the molar mass of 4-benzoyloxybut-2-ynyl benzoate? |
294.30136 g/mol |
What’s the SMILES format of 4-benzoyloxybut-2-ynyl benzoate? |
O=C(OCC#CCOC(=O)c1ccccc1)c2ccccc2 |
What’s the InChI format of 4-benzoyloxybut-2-ynyl benzoate? |
InChI=1S/C18H14O4/c19-17(15-9-3-1-4-10-15)21-13-7-8-14-22-18(20)16-11-5-2-6-12-16/h1-6,9-12H,13-14H2 |
What’s the InChIKey string of 4-benzoyloxybut-2-ynyl benzoate? |
QFMWXECDLWDFTN-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).