Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-03-07 21:35:14 UTC |
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Update Date | 2023-02-21 17:29:34 UTC |
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HMDB ID | HMDB0059891 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Isoamyl 2-furoate |
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Description | Isoamyl 2-furoate belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid. Isoamyl 2-furoate is an extremely weak basic (essentially neutral) compound (based on its pKa). These are organic compounds containing a furoic acid moiety, whose structure is characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 carbon atom. |
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Structure | [H]C1=C([H])C([H])=C(O1)C(=O)OC([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] InChI=1S/C10H14O3/c1-8(2)5-7-13-10(11)9-4-3-6-12-9/h3-4,6,8H,5,7H2,1-2H3 |
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Synonyms | Value | Source |
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Isoamyl 2-furoic acid | Generator | 3-Methylbutyl furan-2-carboxylic acid | Generator |
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Chemical Formula | C10H14O3 |
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Average Molecular Weight | 182.2164 |
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Monoisotopic Molecular Weight | 182.094294314 |
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IUPAC Name | 3-methylbutyl furan-2-carboxylate |
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Traditional Name | 3-methylbutyl furan-2-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | [H]C1=C([H])C([H])=C(O1)C(=O)OC([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] |
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InChI Identifier | InChI=1S/C10H14O3/c1-8(2)5-7-13-10(11)9-4-3-6-12-9/h3-4,6,8H,5,7H2,1-2H3 |
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InChI Key | FPBZWZKAUPNMMV-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Furans |
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Sub Class | Furoic acid and derivatives |
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Direct Parent | Furoic acid esters |
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Alternative Parents | |
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Substituents | - Furoic acid ester
- Heteroaromatic compound
- Carboxylic acid ester
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- 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 | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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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 | Not Available | Not Available | 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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Experimental GC-MS | GC-MS Spectrum - Isoamyl 2-furoate EI-B (Non-derivatized) | splash10-05fv-9100000000-0b7ffb243b20f03f28ce | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Isoamyl 2-furoate EI-B (Non-derivatized) | splash10-05fv-9100000000-0b7ffb243b20f03f28ce | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoamyl 2-furoate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0005-9000000000-38464954b8aac8c2921d | 2016-09-22 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoamyl 2-furoate 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 - Isoamyl 2-furoate 10V, Positive-QTOF | splash10-001i-3900000000-dabfa235e381843688e8 | 2016-09-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoamyl 2-furoate 20V, Positive-QTOF | splash10-00di-9300000000-efaa17f6e08b0f91d2cd | 2016-09-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoamyl 2-furoate 40V, Positive-QTOF | splash10-0avi-9000000000-843068fb7096b3bc4697 | 2016-09-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoamyl 2-furoate 10V, Negative-QTOF | splash10-001i-1900000000-65cc0c8fd8e0285783ed | 2016-09-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoamyl 2-furoate 20V, Negative-QTOF | splash10-03di-5900000000-ca90016ab14915348874 | 2016-09-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoamyl 2-furoate 40V, Negative-QTOF | splash10-014i-9100000000-0c9a0a2a7448684cbc04 | 2016-09-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoamyl 2-furoate 10V, Positive-QTOF | splash10-01c0-9400000000-dfde08846c035188bbc8 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoamyl 2-furoate 20V, Positive-QTOF | splash10-00mk-9000000000-6f7be52a2c832fe83f44 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoamyl 2-furoate 40V, Positive-QTOF | splash10-052o-9000000000-90fe68ee073a804048b7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoamyl 2-furoate 10V, Negative-QTOF | splash10-014i-9500000000-f347dea01026e6c24c7b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoamyl 2-furoate 20V, Negative-QTOF | splash10-014i-9000000000-9d1cd0f67d035d602b38 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoamyl 2-furoate 40V, Negative-QTOF | splash10-014i-9000000000-7729ebd40a6835dd0c8c | 2021-10-12 | 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, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | 2022-08-17 | 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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