Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 12:37:47 UTC |
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Updated at | 2022-09-05 12:37:47 UTC |
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NP-MRD ID | NP0213598 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-ethyl-4-(2-ethylbutyl)-2-hydroxy-5-(pent-2-en-3-yl)furan-3-one |
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Description | 2-Ethyl-4-(2-ethylbutyl)-2-hydroxy-5-(pent-2-en-3-yl)-2,3-dihydrofuran-3-one belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group. Based on a literature review very few articles have been published on 2-ethyl-4-(2-ethylbutyl)-2-hydroxy-5-(pent-2-en-3-yl)-2,3-dihydrofuran-3-one. |
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Structure | CCC(CC)CC1=C(OC(O)(CC)C1=O)C(CC)=CC InChI=1S/C17H28O3/c1-6-12(7-2)11-14-15(13(8-3)9-4)20-17(19,10-5)16(14)18/h8,12,19H,6-7,9-11H2,1-5H3 |
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Synonyms | Not Available |
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Chemical Formula | C17H28O3 |
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Average Mass | 280.4080 Da |
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Monoisotopic Mass | 280.20384 Da |
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IUPAC Name | 2-ethyl-4-(2-ethylbutyl)-2-hydroxy-5-(pent-2-en-3-yl)-2,3-dihydrofuran-3-one |
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Traditional Name | 2-ethyl-4-(2-ethylbutyl)-2-hydroxy-5-(pent-2-en-3-yl)furan-3-one |
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CAS Registry Number | Not Available |
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SMILES | CCC(CC)CC1=C(OC(O)(CC)C1=O)C(CC)=CC |
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InChI Identifier | InChI=1S/C17H28O3/c1-6-12(7-2)11-14-15(13(8-3)9-4)20-17(19,10-5)16(14)18/h8,12,19H,6-7,9-11H2,1-5H3 |
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InChI Key | IVLRLNXBYCZYPV-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Dihydrofurans |
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Sub Class | Furanones |
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Direct Parent | Furanones |
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Alternative Parents | |
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Substituents | - 3-furanone
- Acyloin
- Vinylogous ester
- Cyclic ketone
- Ketone
- Hemiacetal
- Oxacycle
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental 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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Predicted Properties | |
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