Formula of Ethyl trans-2-pentenoate (C7H12O2)
Identification of Ethyl trans-2-pentenoate Chemical Compound
Chemical Formula | C7H12O2 |
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Molecular Weight | 128.16898 g/mol |
IUPAC Name | ethyl (2E)-pent-2-enoate |
SMILES String | CCOC(=O)C=CCC |
InChI | InChI=1S/C7H12O2/c1-3-5-6-7(8)9-4-2/h5-6H,3-4H2,1-2H3/b6-5+ |
InChIKey | AGMKVZDPATUSMS-AATRIKPKSA-N |
Chemical Formula Description
The Ethyl trans-2-pentenoate molecule contains a total of 21 atom(s). There are 12 Hydrogen atom(s), 7 Carbon atom(s), and 2 Oxygen atom(s). A chemical formula of Ethyl trans-2-pentenoate can therefore be written as:
C7H12O2
The chemical formula of Ethyl trans-2-pentenoate 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 trans-2-pentenoate Molecule
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Structure Data File (SDF/MOL File) of Ethyl trans-2-pentenoate
The structure data file (SDF/MOL File) of Ethyl trans-2-pentenoate is available for download in the SDF page of Ethyl trans-2-pentenoate providing the information about the atoms, bonds, connectivity and coordinates of Ethyl trans-2-pentenoate, which is not completely available in the chemical formula representation. The Ethyl trans-2-pentenoate 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 trans-2-pentenoate
The chemical structure image of Ethyl trans-2-pentenoate is available in chemical structure page of Ethyl trans-2-pentenoate, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of Ethyl trans-2-pentenoate and the chemical bonds that hold the atoms together.
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Molecular weight of Ethyl trans-2-pentenoate
The molecular weight of Ethyl trans-2-pentenoate is available in molecular weight page of Ethyl trans-2-pentenoate, 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 trans-2-pentenoate.
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InChI (IUPAC International Chemical Identifier) information of Ethyl trans-2-pentenoate
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of Ethyl trans-2-pentenoate is:
InChI=1S/C7H12O2/c1-3-5-6-7(8)9-4-2/h5-6H,3-4H2,1-2H3/b6-5+
It can provide a standard way to encode the molecular information of Ethyl trans-2-pentenoate 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 trans-2-pentenoate is:
InChIKey=AGMKVZDPATUSMS-AATRIKPKSA-N
The InChIKey may allow easier web searches for Ethyl trans-2-pentenoate, but it needs to be linked to the full InChI to get back to the original structure of the Ethyl trans-2-pentenoate since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Ethyl trans-2-pentenoate
The Ethyl trans-2-pentenoate compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of Ethyl trans-2-pentenoate including the registry numbers is given below, if available:
- (Z)-2-Pentenoic acid ethyl ester
- (E)-2-Pentenoic acid ethyl ester
- Ethyl trans-2-pentenoate
- Ethyl pent-2-en-1-oate
- Ethyl 2-pentenoate
- 2445-93-4
- 27805-84-1
- 24410-84-2
- pent-2-enoic acid ethyl ester
- (E)-pent-2-enoic acid ethyl ester
- ethyl pent-2-enoate
Ethyl trans-2-pentenoate Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of Ethyl trans-2-pentenoate? |
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C7H12O2 |
How many atoms and what are they in the Ethyl trans-2-pentenoate structure? |
21 atom(s) - 12 Hydrogen atom(s), 7 Carbon atom(s), and 2 Oxygen atom(s) |
How many chemical bonds and what are they in the Ethyl trans-2-pentenoate structure? |
20 bond(s) - 8 non-H bond(s), 2 multiple bond(s), 4 rotatable bond(s), 2 double bond(s), and 1 ester(s) (aliphatic) |
What’s the molecular weight of Ethyl trans-2-pentenoate? |
128.16898 g/mol |
What’s the SMILES string of Ethyl trans-2-pentenoate? |
CCOC(=O)C=CCC |
What’s the InChI of Ethyl trans-2-pentenoate? |
InChI=1S/C7H12O2/c1-3-5-6-7(8)9-4-2/h5-6H,3-4H2,1-2H3/b6-5+ |
What’s the InChIKey of Ethyl trans-2-pentenoate? |
AGMKVZDPATUSMS-AATRIKPKSA-N |
874
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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).