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 02:08:54 UTC |
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Update Date | 2023-02-21 17:28:22 UTC |
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HMDB ID | HMDB0040587 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-Ethylfuran |
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Description | 2-Ethylfuran, also known as alpha-ethylfuran or 2-ethyloxole, is a member of the class of furans that is furan in which the hydrogen atom at position 2 has been replaced by an ethyl group. It has a role as a plant metabolite, a fragrance, a Maillard reaction product and a bacterial metabolite. It is a member of furans and a volatile organic compound. It derives from a furan. 2-ethylfuran 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. 2-Ethylfuran is a sweet, burnt, and earthy tasting compound. 2-Ethylfuran is found, on average, in the highest concentration within kohlrabis. 2-Ethylfuran has also been detected, but not quantified, in several different foods such as cauliflowers, corns, cereals and cereal products, sweet bay, and sweet basils. |
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Structure | InChI=1S/C6H8O/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3 |
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Synonyms | Value | Source |
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2-Ethyl furane | ChEBI | 2-Ethyloxole | ChEBI | alpha-Ethylfuran | ChEBI | FEMA 3673 | ChEBI | a-Ethylfuran | Generator | Α-ethylfuran | Generator | 2-ETHYL furan | HMDB | 2-Ethyl-furan | HMDB | alpha-Ethyl-furan | HMDB | 2-Ethylfuran | HMDB |
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Chemical Formula | C6H8O |
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Average Molecular Weight | 96.1271 |
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Monoisotopic Molecular Weight | 96.057514878 |
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IUPAC Name | 2-ethylfuran |
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Traditional Name | 2-ethylfuran |
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CAS Registry Number | 3208-16-0 |
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SMILES | CCC1=CC=CO1 |
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InChI Identifier | InChI=1S/C6H8O/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3 |
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InChI Key | HLPIHRDZBHXTFJ-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
- Oxacycle
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- 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 | |
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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 | |
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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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Experimental GC-MS | GC-MS Spectrum - 2-Ethylfuran EI-B (Non-derivatized) | splash10-0f8a-9000000000-0a498e756a2b6c66fee6 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 2-Ethylfuran EI-B (Non-derivatized) | splash10-0f8a-9000000000-0a498e756a2b6c66fee6 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Ethylfuran GC-MS (Non-derivatized) - 70eV, Positive | splash10-000t-9000000000-7730c5958d82c5300795 | 2016-09-22 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Ethylfuran 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-Ethylfuran 10V, Positive-QTOF | splash10-0002-9000000000-d07a54d0433e728e257a | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Ethylfuran 20V, Positive-QTOF | splash10-0002-9000000000-12ac97ecc566134c4ab8 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Ethylfuran 40V, Positive-QTOF | splash10-0gb9-9000000000-88237e500904773d8584 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Ethylfuran 10V, Negative-QTOF | splash10-0002-9000000000-285556247aa4ca18a735 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Ethylfuran 20V, Negative-QTOF | splash10-0002-9000000000-5762e9b9d36a488b9df2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Ethylfuran 40V, Negative-QTOF | splash10-02ti-9000000000-cc81d01623b22852c02b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Ethylfuran 10V, Negative-QTOF | splash10-0002-9000000000-4df8a222cabd6d96e35d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Ethylfuran 20V, Negative-QTOF | splash10-014i-9000000000-b040b7471053137520a1 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Ethylfuran 40V, Negative-QTOF | splash10-0uxv-9000000000-acf24b52b725ca743a05 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Ethylfuran 10V, Positive-QTOF | splash10-0170-9000000000-22652c32a7a14cc3989d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Ethylfuran 20V, Positive-QTOF | splash10-0frb-9000000000-84b10dceb6e583a24539 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Ethylfuran 40V, Positive-QTOF | splash10-0f7c-9000000000-eafbd0af02d028a93a98 | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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 | Predicted 1D NMR | 13C 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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