Formula of Tiglic aldehyde (C5H8O)
Identification of Tiglic aldehyde Chemical Compound
| Chemical Formula | C5H8O |
|---|---|
| Molecular Weight | 84.11642 g/mol |
| IUPAC Name | (2E)-2-methylbut-2-enal |
| SMILES String | CC=C(C)C=O |
| InChI | InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+ |
| InChIKey | ACWQBUSCFPJUPN-HWKANZROSA-N |
Chemical Formula Description
The Tiglic aldehyde molecule contains a total of 14 atom(s). There are 8 Hydrogen atom(s), 5 Carbon atom(s), and 1 Oxygen atom(s). A chemical formula of Tiglic aldehyde can therefore be written as:
C5H8O
The chemical formula of Tiglic aldehyde 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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- CAS #: 64-17-5
- Formula: C2H5OH
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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 Tiglic aldehyde Molecule
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Structure Data File (SDF/MOL File) of Tiglic aldehyde
The structure data file (SDF/MOL File) of Tiglic aldehyde is available for download in the SDF page of Tiglic aldehyde providing the information about the atoms, bonds, connectivity and coordinates of Tiglic aldehyde, which is not completely available in the chemical formula representation. The Tiglic aldehyde structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of Tiglic aldehyde
The chemical structure image of Tiglic aldehyde is available in chemical structure page of Tiglic aldehyde, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of Tiglic aldehyde and the chemical bonds that hold the atoms together.
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Molecular weight of Tiglic aldehyde
The molecular weight of Tiglic aldehyde is available in molecular weight page of Tiglic aldehyde, 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 Tiglic aldehyde.
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InChI (IUPAC International Chemical Identifier) information of Tiglic aldehyde
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of Tiglic aldehyde is:
InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+
It can provide a standard way to encode the molecular information of Tiglic aldehyde 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 Tiglic aldehyde is:
InChIKey=ACWQBUSCFPJUPN-HWKANZROSA-N
The InChIKey may allow easier web searches for Tiglic aldehyde, but it needs to be linked to the full InChI to get back to the original structure of the Tiglic aldehyde since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Tiglic aldehyde
The Tiglic aldehyde compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of Tiglic aldehyde including the registry numbers is given below, if available:
- Tigaldehyde, trans-
- Crotonaldehyde, 2-methyl-
- 2-Methylbut-2-en-1-al, (E)-
- 2-Methylcrotonaldehyde, (E)-
- 2-Methyl-2-butenal, trans-
- FEMA No. 3407
- Crotonaldehyde, 2-methyl-, (E)- (8CI)
- trans-Tiglaldehyde
- trans-2-Methyl-2-butenal
- Tiglic acid aldehyde
- Tiglaldehyde
- 2-Methyl-2-butenal, (E)-
- E-2-Methyl-2-butenal
- 2-Butenal, 2-methyl-, (E)-
- TIGLIC ALDEHYDE
- 2-METHYL-2-BUTENAL
- 2-Butenal,2-methyl-(Z)-
- 2-Butenal, 2-methyl-, (2E)-
- Crotonaldehyde, 2-methyl-, (E)-
- 2-Methylcrotonaldehyde
- 2-Butenal, 2-methyl-
- 2,3-Dimethylacrolein
- 2-Butenal,2-methyl-, (Z)-
- trans-2,3-Dimethylacrolein
- Tiglinaldehyde
- 497-03-0
- 6038-09-1
- 1115-11-3
- 2-methylbut-2-enal
Tiglic aldehyde Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of Tiglic aldehyde? |
|---|
| C5H8O |
| How many atoms and what are they in the Tiglic aldehyde structure? |
| 14 atom(s) - 8 Hydrogen atom(s), 5 Carbon atom(s), and 1 Oxygen atom(s) |
| How many chemical bonds and what are they in the Tiglic aldehyde structure? |
| 13 bond(s) - 5 non-H bond(s), 2 multiple bond(s), 1 rotatable bond(s), 2 double bond(s), and 1 aldehyde(s) (aliphatic) |
| What’s the molecular weight of Tiglic aldehyde? |
| 84.11642 g/mol |
| What’s the SMILES string of Tiglic aldehyde? |
| CC=C(C)C=O |
| What’s the InChI of Tiglic aldehyde? |
| InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+ |
| What’s the InChIKey of Tiglic aldehyde? |
| ACWQBUSCFPJUPN-HWKANZROSA-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).