Formula of Deoxybenzoin (C14H12O)
Identification of Deoxybenzoin Chemical Compound
Chemical Formula | C14H12O |
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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 |
Chemical Formula Description
The Deoxybenzoin molecule contains a total of 27 atom(s). There are 12 Hydrogen atom(s), 14 Carbon atom(s), and 1 Oxygen atom(s). A chemical formula of Deoxybenzoin can therefore be written as:
C14H12O
The chemical formula of Deoxybenzoin shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
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- 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 providing the information about the atoms, bonds, connectivity and coordinates of Deoxybenzoin, which is not completely available in the chemical formula representation. The Deoxybenzoin structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of Deoxybenzoin
The chemical structure image of Deoxybenzoin is available in chemical structure page of Deoxybenzoin, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of Deoxybenzoin and the chemical bonds that hold the atoms together.
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Molecular weight of Deoxybenzoin
The molecular weight of Deoxybenzoin is available in molecular weight page of Deoxybenzoin, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element specified in the chemical formula of Deoxybenzoin.
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InChI (IUPAC International Chemical Identifier) information of Deoxybenzoin
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of Deoxybenzoin is:
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 standard 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
The InChIKey may allow easier web searches for Deoxybenzoin, but it needs to be linked to the full InChI to get back to the original structure of the Deoxybenzoin since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Deoxybenzoin
The Deoxybenzoin compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of Deoxybenzoin including the registry numbers is given below, 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 chemical formula of Deoxybenzoin? |
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C14H12O |
How many atoms and what are they in the Deoxybenzoin structure? |
27 atom(s) - 12 Hydrogen atom(s), 14 Carbon atom(s), and 1 Oxygen atom(s) |
How many chemical bonds and what are they 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 molecular weight of Deoxybenzoin? |
196.24448 g/mol |
What’s the SMILES string of Deoxybenzoin? |
O=C(Cc1ccccc1)c2ccccc2 |
What’s the InChI 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 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).