Record Information |
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Version | 1.0 |
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Created at | 2020-04-17 18:59:06 UTC |
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Updated at | 2020-12-07 19:11:26 UTC |
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CannabisDB ID | CDB005001 |
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Secondary Accession Numbers | Not Available |
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Cannabis Compound Identification |
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Common Name | 3-Methyl-2-butenal |
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Description | 3-Methyl-2-butenal, also known as senecialdehyde or 3,3-dimethylacrolein, 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. 3-Methyl-2-butenal is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Methyl-2-butenal exists in all living organisms, ranging from bacteria to humans. 3-Methyl-2-butenal is a sweet, almond, and brown tasting compound. Outside of the human body, 3-Methyl-2-butenal has been detected, but not quantified in, several different foods, such as wild celeries, chinese cinnamons, persimmons, cereals and cereal products, and beans. This could make 3-methyl-2-butenal a potential biomarker for the consumption of these foods. An enal consisting of but-2-ene with a methyl substituent at position 3 and an oxo group at position 1. 3-Methyl-2-butenal is expected to be in Cannabis as all living plants are known to produce and metabolize it. |
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Structure | |
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Synonyms | Value | Source |
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3,3-Dimethyl-acrylaldehyde | ChEBI | 3,3-Dimethylacrolein | ChEBI | 3-Methylcrotonaldehyde | ChEBI | beta,beta-Dimethylacrolein | ChEBI | beta-Methylcrotonaldehyde | ChEBI | Prenal | ChEBI | Senecialdehyde | ChEBI | Senecioaldehyde | ChEBI | b,b-Dimethylacrolein | Generator | Β,β-dimethylacrolein | Generator | b-Methylcrotonaldehyde | Generator | Β-methylcrotonaldehyde | Generator | 3-Methylbut-2-enal | HMDB | beta,beta-Dimethylacrylic aldehyde | HMDB | 2-Methyl-2-buten-4-al | HMDB | 3,3-Dimethylacrylaldehyde | HMDB | 3-Methyl-2-buten-1-al | HMDB | 3-Methyl-2-butenal | HMDB | 3-Methyl-2-butenaldehyde | HMDB | β,β-Dimethylacrylic aldehyde | HMDB |
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Chemical Formula | C5H8O |
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Average Molecular Weight | 84.12 |
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Monoisotopic Molecular Weight | 84.0575 |
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IUPAC Name | 3-methylbut-2-enal |
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Traditional Name | prenal |
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CAS Registry Number | 107-86-8 |
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SMILES | CC(C)=CC=O |
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InChI Identifier | InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3 |
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InChI Key | SEPQTYODOKLVSB-UHFFFAOYSA-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 | |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Role | Industrial application: Biological role: |
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Physical Properties |
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State | Liquid |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | 134 °C | Not Available | Water Solubility | Not Available | Not Available | logP | Not Available | Not Available |
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Predicted Properties | [] |
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Spectra |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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EI-MS | Mass Spectrum (Electron Ionization) | splash10-003r-9000000000-259c3199037e112aa7ef | 2015-03-01 | View Spectrum | GC-MS | 3-Methyl-2-butenal, non-derivatized, GC-MS Spectrum | splash10-0a5c-9000000000-1ec92de58f3b78822176 | Spectrum | GC-MS | 3-Methyl-2-butenal, non-derivatized, GC-MS Spectrum | splash10-0a5c-9000000000-1ec92de58f3b78822176 | Spectrum | Predicted GC-MS | 3-Methyl-2-butenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-053u-9000000000-5092b9dfda47020345ed | Spectrum | Predicted GC-MS | 3-Methyl-2-butenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-9000000000-de8a6eec89362bfff45a | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kr-9000000000-0865f5d08c1ce95bdd58 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gbc-9000000000-32ba84192db5d33a736c | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-9000000000-392e24493caefed8d41d | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-9000000000-2568b7ba82ce5430fe4b | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-9000000000-1cc850ae9a5dbeac5dc7 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-9000000000-bb5ff4f4247f9b92d7b4 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9000000000-c6adf8b427f15f31188a | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-44aeba383c0994cb6326 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-9000000000-1fe8bbf8f6ab17ae0b2b | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-9000000000-6b3dd865845396e5b217 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kf-9000000000-9b4ce98aee0a57ea1914 | 2021-09-22 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100.54 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum |
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Pathways |
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Pathways | Not Available |
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Protein Targets |
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Enzymes | |
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Transporters | Not Available |
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Metal Bindings | Not Available |
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Receptors | Not Available |
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Transcriptional Factors | Not Available |
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Concentrations Data |
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External Links |
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HMDB ID | HMDB0012157 |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FoodDB ID | FDB008134 |
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KNApSAcK ID | C00052688 |
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Chemspider ID | 54980 |
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KEGG Compound ID | C15604 |
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BioCyc ID | PRENAL |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 61020 |
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PDB ID | Not Available |
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ChEBI ID | 15825 |
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References |
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General References | Not Available |
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