Molecular Weight of Deoxybenzoin (C14H12O)
Identification of Deoxybenzoin Chemical Compound
| Chemical Formula | C14H12O |
|---|---|
| Molecular Weight | 196.24448 g/mol |
| IUPAC Name | 1,2-diphenylethan-1-one |
| SMILES String | O=C(Cc1ccccc1)c2ccccc2 |
| InChI | InChI=1S/C14H12O/c15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2 |
| InChIKey | OTKCEEWUXHVZQI-UHFFFAOYSA-N |
Molecular Weight Description
The Deoxybenzoin molecule consists of 12 Hydrogen atom(s), 14 Carbon atom(s), and 1 Oxygen atom(s) - a total of 27 atom(s). The molecular weight of Deoxybenzoin is determined by the sum of the atomic weights of each constituent element multiplied by the number of atoms, which is calculated to be:
$$ 196.24448 · \frac{g}{mol} $$
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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- CAS #: 64-17-5
- Formula: C2H5OH
- Smiles: CCO
- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Deoxybenzoin Molecule
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Structure Data File (SDF/MOL File) of Deoxybenzoin
The structure data file (SDF/MOL File) of Deoxybenzoin is available for download in the SDF page of Deoxybenzoin, which provides the information on atoms, bonds, connectivity and coordinates of Deoxybenzoin. The Deoxybenzoin 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 Deoxybenzoin
The molecular structure image of Deoxybenzoin is available in chemical structure page of Deoxybenzoin, which provides the molecular geometry information, i.e., the spatial arrangement of atoms in Deoxybenzoin and the chemical bonds that hold the atoms together.
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Chemical formula of Deoxybenzoin
The molecular formula of Deoxybenzoin is given in chemical formula page of Deoxybenzoin, 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 Deoxybenzoin
In addition to the molecular weight information, the structural information of Deoxybenzoin in a textual expression is available via InChi. The full standard InChI of Deoxybenzoin is given below:
InChI=1S/C14H12O/c15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2
It can provide a way to encode the molecular information of Deoxybenzoin 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 Deoxybenzoin is:
InChIKey=OTKCEEWUXHVZQI-UHFFFAOYSA-N
It may allow easier web searches for Deoxybenzoin. The InChIKey, however, needs to be linked to the full InChI as well in order to get back to the original structure of the Deoxybenzoin as the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Deoxybenzoin
There may be different names of the Deoxybenzoin compound depending on the various situations of industrial applications, which are given below including the registry numbers if available:
- C-36431
- BBV-184357
- Deoxybenzoin; Benzyl phenyl ketone; alpha-Phenylacetophenone
- Z56876371
- W-106163
- S14-0861
- AH-034/32462010
- A826725
- EN300-17086
- B0435
- Benzyl phenyl ketone, 2-Phenylacetophenone
- CAS-451-40-1
- RTR-017210
- CCG-103088
- MFCD00003081
- ANW-30216
- HMS1407N21
- F17V6C9PZX
- 2-Phenylacetophenone, 97%
- 1,2-Diphenyl-1-ethanone
- 1,2-diphenyl ethanone
- 1,2 diphenyl-ethanone
- 1,2 diphenyl ethanone
- benzylphenylketone
- deoxy benzoin
- F3297-0011
- 1,2-diphenyl-ethanone
- alpha-phenylacetophenone
- a-phenylacetophenone
- Acetophenone, 2-phenyl-
- Benzoin, deoxy-
- Phenyl benzyl ketone
- DESOXYBENZOIN
- Ethanone, 1,2-diphenyl-
- Benzyl phenyl ketone
- 451-40-1
- 1,2-Diphenylethanone
- 2-Phenylacetophenone
- Deoxybenzoin
Deoxybenzoin Identification Summary Frequently Asked Questions (FAQs)
| What’s the formula of Deoxybenzoin? |
|---|
| C14H12O |
| How many atoms and what are the elements in the Deoxybenzoin molecule? |
| 27 atom(s) - 12 Hydrogen atom(s), 14 Carbon atom(s), and 1 Oxygen atom(s) |
| How many chemical bonds and what types of bonds are in the Deoxybenzoin structure? |
| 28 bond(s) - 16 non-H bond(s), 13 multiple bond(s), 3 rotatable bond(s), 1 double bond(s), 12 aromatic bond(s), 2 six-membered ring(s), and 1 ketone(s) (aromatic) |
| What’s the molar mass of Deoxybenzoin? |
| 196.24448 g/mol |
| What’s the SMILES format of Deoxybenzoin? |
| O=C(Cc1ccccc1)c2ccccc2 |
| What’s the InChI format of Deoxybenzoin? |
| InChI=1S/C14H12O/c15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2 |
| What’s the InChIKey string of Deoxybenzoin? |
| OTKCEEWUXHVZQI-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).