SDF/Mol File of 1-methoxypentane-2,4-dione (C6H10O3)
Identification of 1-methoxypentane-2,4-dione Chemical Compound
| Chemical Formula | C6H10O3 |
|---|---|
| Molecular Weight | 130.1418 g/mol |
| IUPAC Name | 1-methoxypentane-2,4-dione |
| SMILES String | COCC(=O)CC(C)=O |
| InChI | InChI=1S/C6H10O3/c1-5(7)3-6(8)4-9-2/h3-4H2,1-2H3 |
| InChIKey | RZCMFVQMQKCVEN-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 1-methoxypentane-2,4-dione 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-methoxypentane-2,4-dione 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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Search Another SDF·MOL File
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- CAS #: 64-17-5
- Formula: C2H5OH
- Smiles: CCO
- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 1-methoxypentane-2,4-dione Molecule
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Chemical structure of 1-methoxypentane-2,4-dione
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 1-methoxypentane-2,4-dione is available in chemical structure page of 1-methoxypentane-2,4-dione, 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-methoxypentane-2,4-dione
The molecular weight of 1-methoxypentane-2,4-dione is available in molecular weight page of 1-methoxypentane-2,4-dione, 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-methoxypentane-2,4-dione
The chemical formula of 1-methoxypentane-2,4-dione is given in chemical formula page of 1-methoxypentane-2,4-dione, 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-methoxypentane-2,4-dione
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 1-methoxypentane-2,4-dione is:
InChI=1S/C6H10O3/c1-5(7)3-6(8)4-9-2/h3-4H2,1-2H3
It can provide a standard way to encode the molecular information of 1-methoxypentane-2,4-dione 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-methoxypentane-2,4-dione is:
InChIKey=RZCMFVQMQKCVEN-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 1-methoxypentane-2,4-dione, but it needs to be linked to the full InChI to get back to the original structure of the 1-methoxypentane-2,4-dione since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 1-methoxypentane-2,4-dione
The 1-methoxypentane-2,4-dione compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 1-methoxypentane-2,4-dione including the registry numbers are listed below, if available:
- BBV-38362940
- AR-1C4282
- ZX-CM008594
- ZX-AN079640
- W7487
- MFCD14702872
- ANW-45777
- ALBB-028826
- 1-(methyloxy)-2,4-pentanedione
- Ambcb4036230
- 1-METHOXY-2,4-PENTANDIONE
- methoxyacetylacetone
- 2,4-Pentanedione, 1-methoxy-
- 2,4-Pentanedione,1-methoxy-
- 1-methoxy-2,4-pentanedione
- 6290-50-2
1-methoxypentane-2,4-dione Identification Summary Frequently Asked Questions (FAQs)
| What’s the 1-methoxypentane-2,4-dione formula? |
|---|
| C6H10O3 |
| How many atoms and what elements are included in the 1-methoxypentane-2,4-dione molecule? |
| 19 atom(s) - 10 Hydrogen atom(s), 6 Carbon atom(s), and 3 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the 1-methoxypentane-2,4-dione structure? |
| 18 bond(s) - 8 non-H bond(s), 2 multiple bond(s), 4 rotatable bond(s), 2 double bond(s), 2 ketone(s) (aliphatic), and 1 ether(s) (aliphatic) |
| What’s the 1-methoxypentane-2,4-dione’s molar mass? |
| 130.1418 g/mol |
| What’s the SMILES structure of 1-methoxypentane-2,4-dione? |
| COCC(=O)CC(C)=O |
| What’s the InChI code of 1-methoxypentane-2,4-dione? |
| InChI=1S/C6H10O3/c1-5(7)3-6(8)4-9-2/h3-4H2,1-2H3 |
| What’s the InChIKey format of 1-methoxypentane-2,4-dione? |
| RZCMFVQMQKCVEN-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).