Formula of Ethyl 2-octenoate (C10H18O2)
Identification of Ethyl 2-octenoate Chemical Compound
| Chemical Formula | C10H18O2 |
|---|---|
| Molecular Weight | 170.24872 g/mol |
| IUPAC Name | ethyl (2E)-oct-2-enoate |
| SMILES String | CCCCCC=CC(=O)OCC |
| InChI | InChI=1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h8-9H,3-7H2,1-2H3/b9-8+ |
| InChIKey | AISZSTYLOVXFII-CMDGGOBGSA-N |
Chemical Formula Description
The Ethyl 2-octenoate molecule contains a total of 30 atom(s). There are 18 Hydrogen atom(s), 10 Carbon atom(s), and 2 Oxygen atom(s). A chemical formula of Ethyl 2-octenoate can therefore be written as:
C10H18O2
The chemical formula of Ethyl 2-octenoate shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
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Additional Information for Identifying Ethyl 2-octenoate Molecule
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Structure Data File (SDF/MOL File) of Ethyl 2-octenoate
The structure data file (SDF/MOL File) of Ethyl 2-octenoate is available for download in the SDF page of Ethyl 2-octenoate providing the information about the atoms, bonds, connectivity and coordinates of Ethyl 2-octenoate, which is not completely available in the chemical formula representation. The Ethyl 2-octenoate structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of Ethyl 2-octenoate
The chemical structure image of Ethyl 2-octenoate is available in chemical structure page of Ethyl 2-octenoate, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of Ethyl 2-octenoate and the chemical bonds that hold the atoms together.
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Molecular weight of Ethyl 2-octenoate
The molecular weight of Ethyl 2-octenoate is available in molecular weight page of Ethyl 2-octenoate, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element specified in the chemical formula of Ethyl 2-octenoate.
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InChI (IUPAC International Chemical Identifier) information of Ethyl 2-octenoate
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of Ethyl 2-octenoate is:
InChI=1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h8-9H,3-7H2,1-2H3/b9-8+
It can provide a standard way to encode the molecular information of Ethyl 2-octenoate 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-octenoate is:
InChIKey=AISZSTYLOVXFII-CMDGGOBGSA-N
The InChIKey may allow easier web searches for Ethyl 2-octenoate, but it needs to be linked to the full InChI to get back to the original structure of the Ethyl 2-octenoate since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Ethyl 2-octenoate
The Ethyl 2-octenoate compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of Ethyl 2-octenoate including the registry numbers is given below, if available:
- Ethyl (E)-oct-2-enoate
- FEMA No. 3643
- Ethyl 2-octenoate, trans-
- Ethyl 2-octenoate, (E)-
- Ethyl (E)-2-octenoate
- ETHYL (TRANS)-2-OCTENOATE
- 2-Octenoic acid, ethyl ester, (E)-
- Ethyl 2-octenoate
- 2-Octenoic acid, ethyl ester
- trans-2-Octenoic acid ethyl ester
- 2351-90-8
- 7367-82-0
- oct-2-enoic acid ethyl ester
- (E)-oct-2-enoic acid ethyl ester
- Ethyl oct-2-enoate
- Ethyl-trans-2-octenoate
Ethyl 2-octenoate Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of Ethyl 2-octenoate? |
|---|
| C10H18O2 |
| How many atoms and what are they in the Ethyl 2-octenoate structure? |
| 30 atom(s) - 18 Hydrogen atom(s), 10 Carbon atom(s), and 2 Oxygen atom(s) |
| How many chemical bonds and what are they in the Ethyl 2-octenoate structure? |
| 29 bond(s) - 11 non-H bond(s), 2 multiple bond(s), 7 rotatable bond(s), 2 double bond(s), and 1 ester(s) (aliphatic) |
| What’s the molecular weight of Ethyl 2-octenoate? |
| 170.24872 g/mol |
| What’s the SMILES string of Ethyl 2-octenoate? |
| CCCCCC=CC(=O)OCC |
| What’s the InChI of Ethyl 2-octenoate? |
| InChI=1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h8-9H,3-7H2,1-2H3/b9-8+ |
| What’s the InChIKey of Ethyl 2-octenoate? |
| AISZSTYLOVXFII-CMDGGOBGSA-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).