SDF/Mol File of 1,3-DIETHYLBENZENE (C10H14)
Identification of 1,3-DIETHYLBENZENE Chemical Compound
| Chemical Formula | C10H14 |
|---|---|
| Molecular Weight | 134.21816 g/mol |
| IUPAC Name | 1,3-diethylbenzene |
| SMILES String | CCc1cccc(CC)c1 |
| InChI | InChI=1S/C10H14/c1-3-9-6-5-7-10(4-2)8-9/h5-8H,3-4H2,1-2H3 |
| InChIKey | AFZZYIJIWUTJFO-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 1,3-DIETHYLBENZENE 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 1,3-DIETHYLBENZENE 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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- CAS #: 64-17-5
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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 1,3-DIETHYLBENZENE Molecule
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Chemical structure of 1,3-DIETHYLBENZENE
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 1,3-DIETHYLBENZENE is available in chemical structure page of 1,3-DIETHYLBENZENE, 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 1,3-DIETHYLBENZENE
The molecular weight of 1,3-DIETHYLBENZENE is available in molecular weight page of 1,3-DIETHYLBENZENE, 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 1,3-DIETHYLBENZENE
The chemical formula of 1,3-DIETHYLBENZENE is given in chemical formula page of 1,3-DIETHYLBENZENE, 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 1,3-DIETHYLBENZENE
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 1,3-DIETHYLBENZENE is:
InChI=1S/C10H14/c1-3-9-6-5-7-10(4-2)8-9/h5-8H,3-4H2,1-2H3
It can provide a standard way to encode the molecular information of 1,3-DIETHYLBENZENE 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 1,3-DIETHYLBENZENE is:
InChIKey=AFZZYIJIWUTJFO-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 1,3-DIETHYLBENZENE, but it needs to be linked to the full InChI to get back to the original structure of the 1,3-DIETHYLBENZENE since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 1,3-DIETHYLBENZENE
The 1,3-DIETHYLBENZENE compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 1,3-DIETHYLBENZENE including the registry numbers are listed below, if available:
- AR-1B6906
- KST-1B7800
- 68584-01-0
- I01-20230
- A807834
- 1,3-Diethylbenzene, puriss., >=99.0% (GC)
- D0478
- CAS-141-93-5
- MFCD00009260
- ANW-20659
- 1,3-Diethylbenzene, 97% 2ml
- ZM2X7I1G8Y
- Benzene, polyethylated
- 1,3-diethyl-benzene
- Benzene,3-diethyl-
- Polyethylated benzene
- meta-Diethylbenzene
- Benzene, ethylated
- Ethylated benzene
- m-Ethylethylbenzene
- Benzene, m-diethyl-
- Benzene, 1,3-diethyl-
- 141-93-5
- m-Diethylbenzene
1,3-DIETHYLBENZENE Identification Summary Frequently Asked Questions (FAQs)
| What’s the 1,3-DIETHYLBENZENE formula? |
|---|
| C10H14 |
| How many atoms and what elements are included in the 1,3-DIETHYLBENZENE molecule? |
| 24 atom(s) - 14 Hydrogen atom(s) and 10 Carbon atom(s) |
| How many chemical bonds and what kind of bonds are in the 1,3-DIETHYLBENZENE structure? |
| 24 bond(s) - 10 non-H bond(s), 6 multiple bond(s), 2 rotatable bond(s), 6 aromatic bond(s), and 1 six-membered ring(s) |
| What’s the 1,3-DIETHYLBENZENE’s molar mass? |
| 134.21816 g/mol |
| What’s the SMILES structure of 1,3-DIETHYLBENZENE? |
| CCc1cccc(CC)c1 |
| What’s the InChI code of 1,3-DIETHYLBENZENE? |
| InChI=1S/C10H14/c1-3-9-6-5-7-10(4-2)8-9/h5-8H,3-4H2,1-2H3 |
| What’s the InChIKey format of 1,3-DIETHYLBENZENE? |
| AFZZYIJIWUTJFO-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).