SDF/Mol File 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 |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of Deoxybenzoin 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 Deoxybenzoin 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.
chemical table area
Search Another SDF·MOL File
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- CAS #: 64-17-5
- Formula: C2H5OH
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- 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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Chemical structure of Deoxybenzoin
By visualizing the structure data file (SDF/MOL File) above, 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 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 masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of Deoxybenzoin
The chemical 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
An alternative way of expressing structural information in text format 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 be named differently depending on the various situations of industrial applications. Other names (synonyms) of Deoxybenzoin including the registry numbers are listed 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 Deoxybenzoin formula? |
|---|
| C14H12O |
| How many atoms and what elements are included 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 kind 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 Deoxybenzoin’s molar mass? |
| 196.24448 g/mol |
| What’s the SMILES structure of Deoxybenzoin? |
| O=C(Cc1ccccc1)c2ccccc2 |
| What’s the InChI code 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 format 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).