Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-09-11 17:43:45 UTC |
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Update Date | 2023-02-21 17:20:43 UTC |
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HMDB ID | HMDB0031512 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Tiglic aldehyde |
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Description | Tiglic aldehyde is found in animal foods. Tiglic aldehyde is isolated from chives (Allium schoenoprasum). Also present in onion, tomato, cheeses, Scotch, spearmint oil, tangerine peel oil, cooked chicken and other foods. Tiglic aldehyde is a flavour ingredient trans-2-Methyl-2-butenal is an organic compound with the formula CH3CH=C(CH3)CHO. This colorless liquid is a building block in organic synthesis. It is an , -unsaturated aldehyde related to the better known crotonaldehyde |
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Structure | InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3- |
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Synonyms | Value | Source |
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(2E)-2-Methyl-2-butenal | HMDB | (e)-2-Methyl-2-butenal | HMDB, MeSH | (e)-2-Methylbut-2-en-1-al | HMDB | (e)-2-Methylbut-2-enal | HMDB | (e)-2-Methylcrotonaldehyde | HMDB | 2-Methyl-(2E)-2-butenal | HMDB | 2-Methyl-(e)-2-butenal | HMDB | 2-Methyl-(e)-crotonaldehyde | HMDB | 2-Methyl-2(e)-butenal | HMDB | 2-Methyl-2-butenal | HMDB, MeSH | 2-Methyl-2-butenal, (e) | HMDB | 2-Methyl-2-butenal, trans | HMDB | 2-Methyl-crotonaldehyde | HMDB | 2-Methylbut-(e)-2-enal | HMDB | CH3CH=C(CH3)cho | HMDB | Crotonaldehyde, 2-methyl-, (e)- (8ci) | HMDB | e-2-Methyl-2-butenal | HMDB | FEMA 3407 | HMDB | Tiglaldehyde | HMDB | Tiglaldehyde (2-methyl-2-butenal) | HMDB | Tiglic acid aldehyde | HMDB | Tiglinaldehyde | HMDB | trans-2,3-Dimethylacrolein | HMDB | trans-2-Methyl-2-butenal | HMDB | trans-2-Methylcrotonaldehyde | HMDB | trans-Tigaldehyde | HMDB | trans-Tiglaldehyde | HMDB | 2-Methylbut-2-enal | MeSH |
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Chemical Formula | C5H8O |
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Average Molecular Weight | 84.1164 |
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Monoisotopic Molecular Weight | 84.057514878 |
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IUPAC Name | (2Z)-2-methylbut-2-enal |
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Traditional Name | (2Z)-2-methylbut-2-enal |
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CAS Registry Number | 497-03-0 |
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SMILES | C\C=C(\C)C=O |
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InChI Identifier | InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3- |
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InChI Key | ACWQBUSCFPJUPN-HYXAFXHYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Enals |
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Alternative Parents | |
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Substituents | - Enal
- Organic oxide
- Hydrocarbon derivative
- Short-chain aldehyde
- Aldehyde
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | |
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Disposition | |
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Process | |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Tiglic aldehyde GC-MS (Non-derivatized) - 70eV, Positive | splash10-05q9-9000000000-c55d49861ee6b1113cf9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tiglic aldehyde GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tiglic aldehyde GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tiglic aldehyde 10V, Positive-QTOF | splash10-000i-9000000000-1e63e408fa4731465f7d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tiglic aldehyde 20V, Positive-QTOF | splash10-000i-9000000000-840489df070350dbd21a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tiglic aldehyde 40V, Positive-QTOF | splash10-0pb9-9000000000-967f72345ff4e63b646f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tiglic aldehyde 10V, Negative-QTOF | splash10-001i-9000000000-07023e058e96a5079eca | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tiglic aldehyde 20V, Negative-QTOF | splash10-0a59-9000000000-8c33b9aae6f9f2e3d24a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tiglic aldehyde 40V, Negative-QTOF | splash10-0a4i-9000000000-073297c5c61a3fcdc6fe | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tiglic aldehyde 10V, Positive-QTOF | splash10-00kr-9000000000-27b60b169c7619ca2071 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tiglic aldehyde 20V, Positive-QTOF | splash10-0aou-9000000000-7c06bdab5a64b26afeb3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tiglic aldehyde 40V, Positive-QTOF | splash10-052u-9000000000-9c99b9d9eaf8c956daec | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tiglic aldehyde 10V, Negative-QTOF | splash10-001i-9000000000-1fe8bbf8f6ab17ae0b2b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tiglic aldehyde 20V, Negative-QTOF | splash10-0f89-9000000000-a76c812630dace829064 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tiglic aldehyde 40V, Negative-QTOF | splash10-014i-9000000000-2f7bb8956d818712b876 | 2021-09-23 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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