SDF/Mol File of 1-cyclopropyl-2-phenylethan-1-one (C11H12O)
Identification of 1-cyclopropyl-2-phenylethan-1-one Chemical Compound
| Chemical Formula | C11H12O |
|---|---|
| Molecular Weight | 160.21238 g/mol |
| IUPAC Name | 1-cyclopropyl-2-phenylethan-1-one |
| SMILES String | O=C(Cc1ccccc1)C2CC2 |
| InChI | InChI=1S/C11H12O/c12-11(10-6-7-10)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2 |
| InChIKey | RXZJHESCHPMWEK-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 1-cyclopropyl-2-phenylethan-1-one 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 1-cyclopropyl-2-phenylethan-1-one 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.
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 1-cyclopropyl-2-phenylethan-1-one Molecule
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Chemical structure of 1-cyclopropyl-2-phenylethan-1-one
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 1-cyclopropyl-2-phenylethan-1-one is available in chemical structure page of 1-cyclopropyl-2-phenylethan-1-one, 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 1-cyclopropyl-2-phenylethan-1-one
The molecular weight of 1-cyclopropyl-2-phenylethan-1-one is available in molecular weight page of 1-cyclopropyl-2-phenylethan-1-one, 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 1-cyclopropyl-2-phenylethan-1-one
The chemical formula of 1-cyclopropyl-2-phenylethan-1-one is given in chemical formula page of 1-cyclopropyl-2-phenylethan-1-one, 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 1-cyclopropyl-2-phenylethan-1-one
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 1-cyclopropyl-2-phenylethan-1-one is:
InChI=1S/C11H12O/c12-11(10-6-7-10)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
It can provide a standard way to encode the molecular information of 1-cyclopropyl-2-phenylethan-1-one 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 1-cyclopropyl-2-phenylethan-1-one is:
InChIKey=RXZJHESCHPMWEK-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 1-cyclopropyl-2-phenylethan-1-one, but it needs to be linked to the full InChI to get back to the original structure of the 1-cyclopropyl-2-phenylethan-1-one since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 1-cyclopropyl-2-phenylethan-1-one
The 1-cyclopropyl-2-phenylethan-1-one compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 1-cyclopropyl-2-phenylethan-1-one including the registry numbers are listed below, if available:
- T7106805
- BBV-29382084
- EN300-69781
- 1-Cyclopropyl-2-phenylethanone #
- Phenylacetylcyclopropane
- Ketone, benzyl cyclopropyl
- 2-phenyl-1-cyclopropylethan-1-one
- 1-Cyclopropyl-2-phenylethanone
- 14113-94-1
- Ethanone, 1-cyclopropyl-2-phenyl-
1-cyclopropyl-2-phenylethan-1-one Identification Summary Frequently Asked Questions (FAQs)
| What’s the 1-cyclopropyl-2-phenylethan-1-one formula? |
|---|
| C11H12O |
| How many atoms and what elements are included in the 1-cyclopropyl-2-phenylethan-1-one molecule? |
| 24 atom(s) - 12 Hydrogen atom(s), 11 Carbon atom(s), and 1 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the 1-cyclopropyl-2-phenylethan-1-one structure? |
| 25 bond(s) - 13 non-H bond(s), 7 multiple bond(s), 3 rotatable bond(s), 1 double bond(s), 6 aromatic bond(s), 1 three-membered ring(s), 1 six-membered ring(s), and 1 ketone(s) (aliphatic) |
| What’s the 1-cyclopropyl-2-phenylethan-1-one’s molar mass? |
| 160.21238 g/mol |
| What’s the SMILES structure of 1-cyclopropyl-2-phenylethan-1-one? |
| O=C(Cc1ccccc1)C2CC2 |
| What’s the InChI code of 1-cyclopropyl-2-phenylethan-1-one? |
| InChI=1S/C11H12O/c12-11(10-6-7-10)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2 |
| What’s the InChIKey format of 1-cyclopropyl-2-phenylethan-1-one? |
| RXZJHESCHPMWEK-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).