SDF/Mol File of 2,4-DIMETHYLFURAN (C6H8O)
Identification of 2,4-DIMETHYLFURAN Chemical Compound
Chemical Formula | C6H8O |
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Molecular Weight | 96.12712 g/mol |
IUPAC Name | 2,4-dimethylfuran |
SMILES String | Cc1coc(C)c1 |
InChI | InChI=1S/C6H8O/c1-5-3-6(2)7-4-5/h3-4H,1-2H3 |
InChIKey | AABTWRKUKUPMJG-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 2,4-DIMETHYLFURAN 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 2,4-DIMETHYLFURAN 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 2,4-DIMETHYLFURAN Molecule
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Chemical structure of 2,4-DIMETHYLFURAN
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 2,4-DIMETHYLFURAN is available in chemical structure page of 2,4-DIMETHYLFURAN, 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 2,4-DIMETHYLFURAN
The molecular weight of 2,4-DIMETHYLFURAN is available in molecular weight page of 2,4-DIMETHYLFURAN, 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 2,4-DIMETHYLFURAN
The chemical formula of 2,4-DIMETHYLFURAN is given in chemical formula page of 2,4-DIMETHYLFURAN, 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 2,4-DIMETHYLFURAN
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 2,4-DIMETHYLFURAN is:
InChI=1S/C6H8O/c1-5-3-6(2)7-4-5/h3-4H,1-2H3
It can provide a standard way to encode the molecular information of 2,4-DIMETHYLFURAN 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 2,4-DIMETHYLFURAN is:
InChIKey=AABTWRKUKUPMJG-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 2,4-DIMETHYLFURAN, but it needs to be linked to the full InChI to get back to the original structure of the 2,4-DIMETHYLFURAN since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 2,4-DIMETHYLFURAN
The 2,4-DIMETHYLFURAN compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 2,4-DIMETHYLFURAN including the registry numbers are listed below, if available:
- I14-22349
- Y6577
- 2,4-Dimethylfuran #
- 2,4-dimethyl-furan
- 2,4-dimethyl furan
- 3710-43-8
- Furan, 2,4-dimethyl-
2,4-DIMETHYLFURAN Identification Summary Frequently Asked Questions (FAQs)
What’s the 2,4-DIMETHYLFURAN formula? |
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C6H8O |
How many atoms and what elements are included in the 2,4-DIMETHYLFURAN molecule? |
15 atom(s) - 8 Hydrogen atom(s), 6 Carbon atom(s), and 1 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are in the 2,4-DIMETHYLFURAN structure? |
15 bond(s) - 7 non-H bond(s), 5 multiple bond(s), 5 aromatic bond(s), 1 five-membered ring(s), and 1 Furane(s) |
What’s the 2,4-DIMETHYLFURAN’s molar mass? |
96.12712 g/mol |
What’s the SMILES structure of 2,4-DIMETHYLFURAN? |
Cc1coc(C)c1 |
What’s the InChI code of 2,4-DIMETHYLFURAN? |
InChI=1S/C6H8O/c1-5-3-6(2)7-4-5/h3-4H,1-2H3 |
What’s the InChIKey format of 2,4-DIMETHYLFURAN? |
AABTWRKUKUPMJG-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).