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 01:12:12 UTC |
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Update Date | 2023-02-21 17:27:05 UTC |
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HMDB ID | HMDB0039675 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one |
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Description | 3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. Based on a literature review very few articles have been published on 3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one. |
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Structure | InChI=1S/C11H17NO/c1-2-9-5-6-10(13)11(9)12-7-3-4-8-12/h2-8H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C11H17NO |
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Average Molecular Weight | 179.2588 |
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Monoisotopic Molecular Weight | 179.131014171 |
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IUPAC Name | 3-ethyl-2-(pyrrolidin-1-yl)cyclopent-2-en-1-one |
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Traditional Name | 3-ethyl-2-(pyrrolidin-1-yl)cyclopent-2-en-1-one |
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CAS Registry Number | 97826-61-4 |
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SMILES | CCC1=C(N2CCCC2)C(=O)CC1 |
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InChI Identifier | InChI=1S/C11H17NO/c1-2-9-5-6-10(13)11(9)12-7-3-4-8-12/h2-8H2,1H3 |
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InChI Key | XYFITVFPQSIWES-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyrrolidines |
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Sub Class | Not Available |
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Direct Parent | Pyrrolidines |
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Alternative Parents | |
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Substituents | - Pyrrolidine
- Ketone
- Tertiary amine
- Tertiary aliphatic amine
- Cyclic ketone
- Azacycle
- Enamine
- Carbonyl group
- Amine
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic 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 | 3144 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 IndicesUnderivatizedDerivatized |
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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 - 3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-0uk9-3900000000-073d52b4f0c77726f9b6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one 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 - 3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one 10V, Positive-QTOF | splash10-001i-0900000000-86f01da7dd5fc4e26afa | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one 20V, Positive-QTOF | splash10-001i-3900000000-722dcd5c1c00c31a115e | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one 40V, Positive-QTOF | splash10-014i-9100000000-54171309c79cc3392e22 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one 10V, Negative-QTOF | splash10-004i-0900000000-6246ba3f796fe3882fda | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one 20V, Negative-QTOF | splash10-004i-2900000000-c46d93d19e1e2e77179c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one 40V, Negative-QTOF | splash10-00di-9400000000-e2be964997776c1d018e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one 10V, Negative-QTOF | splash10-004i-0900000000-b956a958b28a0c3b9a44 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one 20V, Negative-QTOF | splash10-004i-1900000000-b105c87491d2a51217ca | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one 40V, Negative-QTOF | splash10-014i-9600000000-b48eeaf3f96acc7cc008 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one 10V, Positive-QTOF | splash10-0089-5900000000-36e530ffc18920f29d37 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one 20V, Positive-QTOF | splash10-001i-3900000000-39dcb37e601d028577d2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one 40V, Positive-QTOF | splash10-00dl-9000000000-cc366251a59e4378d7bc | 2021-09-22 | 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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