Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 02:32:21 UTC |
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Update Date | 2023-02-21 17:28:29 UTC |
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HMDB ID | HMDB0040925 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-(2-Furanyl)-3-methyl-2-butenal |
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Description | 2-(2-Furanyl)-3-methyl-2-butenal belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Based on a literature review very few articles have been published on 2-(2-Furanyl)-3-methyl-2-butenal. |
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Structure | InChI=1S/C9H10O2/c1-7(2)8(6-10)9-4-3-5-11-9/h3-6H,1-2H3 |
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Synonyms | Value | Source |
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a-(1-Methylethylidene)-2-furanacetaldehyde, 9ci | HMDB | a-Isopropylidene-2-furanacetaldehyde | HMDB |
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Chemical Formula | C9H10O2 |
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Average Molecular Weight | 150.1745 |
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Monoisotopic Molecular Weight | 150.068079564 |
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IUPAC Name | 2-(furan-2-yl)-3-methylbut-2-enal |
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Traditional Name | 2-(furan-2-yl)-3-methylbut-2-enal |
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CAS Registry Number | 31681-28-4 |
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SMILES | CC(C)=C(C=O)C1=CC=CO1 |
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InChI Identifier | InChI=1S/C9H10O2/c1-7(2)8(6-10)9-4-3-5-11-9/h3-6H,1-2H3 |
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InChI Key | JWRBBXQUYVJOLN-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Heteroaromatic compounds |
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Sub Class | Not Available |
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Direct Parent | Heteroaromatic compounds |
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Alternative Parents | |
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Substituents | - Heteroaromatic compound
- Furan
- Enal
- Alpha,beta-unsaturated aldehyde
- Oxacycle
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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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 | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 851.6 mg/L @ 25 °C (est) | The Good Scents Company Information System | LogP | Not Available | Not Available |
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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 - 2-(2-Furanyl)-3-methyl-2-butenal GC-MS (Non-derivatized) - 70eV, Positive | splash10-05fr-3900000000-0e41e9069122526d4bb6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-(2-Furanyl)-3-methyl-2-butenal 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 - 2-(2-Furanyl)-3-methyl-2-butenal 10V, Positive-QTOF | splash10-0udi-0900000000-d0cf3cdd3816c81c2f5e | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2-Furanyl)-3-methyl-2-butenal 20V, Positive-QTOF | splash10-0udl-6900000000-e77c6000888d514ba901 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2-Furanyl)-3-methyl-2-butenal 40V, Positive-QTOF | splash10-00kf-9100000000-bf6fbf6fae3a09354f9b | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2-Furanyl)-3-methyl-2-butenal 10V, Negative-QTOF | splash10-0002-0900000000-5923d36469249fc6e994 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2-Furanyl)-3-methyl-2-butenal 20V, Negative-QTOF | splash10-0002-0900000000-72d92cf92d582a62644c | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2-Furanyl)-3-methyl-2-butenal 40V, Negative-QTOF | splash10-00or-9800000000-f1d6364659ca96f7fcc5 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2-Furanyl)-3-methyl-2-butenal 10V, Positive-QTOF | splash10-0ul0-1900000000-307d1917c5b2993b0665 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2-Furanyl)-3-methyl-2-butenal 20V, Positive-QTOF | splash10-05fr-4900000000-63ff67f61200439fdc53 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2-Furanyl)-3-methyl-2-butenal 40V, Positive-QTOF | splash10-006x-9400000000-ab87c83cf3f638671804 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2-Furanyl)-3-methyl-2-butenal 10V, Negative-QTOF | splash10-0002-0900000000-6145b7732a2eb496e902 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2-Furanyl)-3-methyl-2-butenal 20V, Negative-QTOF | splash10-00dj-1900000000-dad6e6057bae6461b5c7 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2-Furanyl)-3-methyl-2-butenal 40V, Negative-QTOF | splash10-014j-9100000000-32993af6f77eafe24ca0 | 2021-09-24 | 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) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | 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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