SDF/Mol File of Ethyl 2-acetyloctanoate (C12H22O3)
Identification of Ethyl 2-acetyloctanoate Chemical Compound
| Chemical Formula | C12H22O3 |
|---|---|
| Molecular Weight | 214.30128 g/mol |
| IUPAC Name | ethyl 2-acetyloctanoate |
| SMILES String | CCCCCCC(C(C)=O)C(=O)OCC |
| InChI | InChI=1S/C12H22O3/c1-4-6-7-8-9-11(10(3)13)12(14)15-5-2/h11H,4-9H2,1-3H3 |
| InChIKey | BRGRZPQESQKATK-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of Ethyl 2-acetyloctanoate 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 Ethyl 2-acetyloctanoate 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
- 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 Ethyl 2-acetyloctanoate Molecule
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Chemical structure of Ethyl 2-acetyloctanoate
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of Ethyl 2-acetyloctanoate is available in chemical structure page of Ethyl 2-acetyloctanoate, 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 Ethyl 2-acetyloctanoate
The molecular weight of Ethyl 2-acetyloctanoate is available in molecular weight page of Ethyl 2-acetyloctanoate, 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 Ethyl 2-acetyloctanoate
The chemical formula of Ethyl 2-acetyloctanoate is given in chemical formula page of Ethyl 2-acetyloctanoate, 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 Ethyl 2-acetyloctanoate
An alternative way of expressing structural information in text format is InChI. The full standard InChI of Ethyl 2-acetyloctanoate is:
InChI=1S/C12H22O3/c1-4-6-7-8-9-11(10(3)13)12(14)15-5-2/h11H,4-9H2,1-3H3
It can provide a standard way to encode the molecular information of Ethyl 2-acetyloctanoate 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 Ethyl 2-acetyloctanoate is:
InChIKey=BRGRZPQESQKATK-UHFFFAOYSA-N
The InChIKey may allow easier web searches for Ethyl 2-acetyloctanoate, but it needs to be linked to the full InChI to get back to the original structure of the Ethyl 2-acetyloctanoate since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Ethyl 2-acetyloctanoate
The Ethyl 2-acetyloctanoate compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of Ethyl 2-acetyloctanoate including the registry numbers are listed below, if available:
- I14-56575
- C-11392
- A819817
- R1570
- U821
- 2-Acetyl-n-octanoic Acid Ethyl Ester
- MFCD00026889
- ANW-26568
- ZX-AN037422
- Hexylacetoacetic Acid Ethyl Ester
- 2-acetyloctanoic acid ethyl ester
- Ethyl, 2-n-hexyl acetoacetate
- Ethyl 2-Acetyl-n-octanoate
- Ethyl-2-n-hexylacetoacetate
- Ethyl 2-acetyloctanoate #
- ethyl 2-ethanoyloctanoate
- jasmin acetoacetate
- 2-acetyl-octanoic acid ethyl ester
- n-Hexylacetoacetic acid ethyl ester
- n-Hexylethyl acetaoacetate
- Octanoic acid, 2-acetyl-, ethyl ester
- Ethyl 2-Hexylacetoacetate
- Ethyl 2-acetylcaprylate
- 29214-60-6
- Ethyl alpha-hexylacetoacetate
- Ethyl-2-hexyl acetaoacetate
- Ethyl-2-hexyl acetoacetate
- ethyl 2-n-hexylacetoacetate
Ethyl 2-acetyloctanoate Identification Summary Frequently Asked Questions (FAQs)
| What’s the Ethyl 2-acetyloctanoate formula? |
|---|
| C12H22O3 |
| How many atoms and what elements are included in the Ethyl 2-acetyloctanoate molecule? |
| 37 atom(s) - 22 Hydrogen atom(s), 12 Carbon atom(s), and 3 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the Ethyl 2-acetyloctanoate structure? |
| 36 bond(s) - 14 non-H bond(s), 2 multiple bond(s), 9 rotatable bond(s), 2 double bond(s), 1 ester(s) (aliphatic), and 1 ketone(s) (aliphatic) |
| What’s the Ethyl 2-acetyloctanoate’s molar mass? |
| 214.30128 g/mol |
| What’s the SMILES structure of Ethyl 2-acetyloctanoate? |
| CCCCCCC(C(C)=O)C(=O)OCC |
| What’s the InChI code of Ethyl 2-acetyloctanoate? |
| InChI=1S/C12H22O3/c1-4-6-7-8-9-11(10(3)13)12(14)15-5-2/h11H,4-9H2,1-3H3 |
| What’s the InChIKey format of Ethyl 2-acetyloctanoate? |
| BRGRZPQESQKATK-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).