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 01:22:24 UTC |
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Update Date | 2023-02-21 17:27:14 UTC |
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HMDB ID | HMDB0039834 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-(1-Pyrrolidinyl)-3-pentanone |
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Description | 2-(1-Pyrrolidinyl)-3-pentanone belongs to the class of organic compounds known as n-alkylpyrrolidines. N-alkylpyrrolidines are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine 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 2-(1-Pyrrolidinyl)-3-pentanone. |
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Structure | InChI=1S/C9H17NO/c1-3-9(11)8(2)10-6-4-5-7-10/h8H,3-7H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C9H17NO |
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Average Molecular Weight | 155.2374 |
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Monoisotopic Molecular Weight | 155.131014171 |
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IUPAC Name | 2-(pyrrolidin-1-yl)pentan-3-one |
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Traditional Name | 2-(pyrrolidin-1-yl)pentan-3-one |
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CAS Registry Number | 97073-16-0 |
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SMILES | CCC(=O)C(C)N1CCCC1 |
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InChI Identifier | InChI=1S/C9H17NO/c1-3-9(11)8(2)10-6-4-5-7-10/h8H,3-7H2,1-2H3 |
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InChI Key | URXJQXJRZXGXTQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as n-alkylpyrrolidines. N-alkylpyrrolidines are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine 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 | N-alkylpyrrolidines |
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Direct Parent | N-alkylpyrrolidines |
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Alternative Parents | |
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Substituents | - N-alkylpyrrolidine
- Alpha-aminoketone
- Ketone
- Tertiary amine
- Tertiary aliphatic amine
- Azacycle
- Organic oxygen compound
- Amine
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen 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 | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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2-(1-Pyrrolidinyl)-3-pentanone,1TMS,isomer #1 | CCC(O[Si](C)(C)C)=C(C)N1CCCC1 | 1498.8 | Semi standard non polar | 33892256 | 2-(1-Pyrrolidinyl)-3-pentanone,1TMS,isomer #1 | CCC(O[Si](C)(C)C)=C(C)N1CCCC1 | 1385.4 | Standard non polar | 33892256 | 2-(1-Pyrrolidinyl)-3-pentanone,1TMS,isomer #2 | CC=C(O[Si](C)(C)C)C(C)N1CCCC1 | 1341.0 | Semi standard non polar | 33892256 | 2-(1-Pyrrolidinyl)-3-pentanone,1TMS,isomer #2 | CC=C(O[Si](C)(C)C)C(C)N1CCCC1 | 1310.1 | Standard non polar | 33892256 | 2-(1-Pyrrolidinyl)-3-pentanone,1TBDMS,isomer #1 | CCC(O[Si](C)(C)C(C)(C)C)=C(C)N1CCCC1 | 1701.6 | Semi standard non polar | 33892256 | 2-(1-Pyrrolidinyl)-3-pentanone,1TBDMS,isomer #1 | CCC(O[Si](C)(C)C(C)(C)C)=C(C)N1CCCC1 | 1565.6 | Standard non polar | 33892256 | 2-(1-Pyrrolidinyl)-3-pentanone,1TBDMS,isomer #2 | CC=C(O[Si](C)(C)C(C)(C)C)C(C)N1CCCC1 | 1566.2 | Semi standard non polar | 33892256 | 2-(1-Pyrrolidinyl)-3-pentanone,1TBDMS,isomer #2 | CC=C(O[Si](C)(C)C(C)(C)C)C(C)N1CCCC1 | 1505.5 | Standard non polar | 33892256 |
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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-(1-Pyrrolidinyl)-3-pentanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-9000000000-7763961060e986f07aa0 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-(1-Pyrrolidinyl)-3-pentanone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-(1-Pyrrolidinyl)-3-pentanone 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-(1-Pyrrolidinyl)-3-pentanone 10V, Positive-QTOF | splash10-0a4i-3900000000-b03d8a60116d4b3604e2 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(1-Pyrrolidinyl)-3-pentanone 20V, Positive-QTOF | splash10-052b-9700000000-214a22f3ec60abca7389 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(1-Pyrrolidinyl)-3-pentanone 40V, Positive-QTOF | splash10-05fv-9000000000-48b924b10aae6dc8d6d7 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(1-Pyrrolidinyl)-3-pentanone 10V, Negative-QTOF | splash10-0udi-0900000000-cce023afebb53846a23f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(1-Pyrrolidinyl)-3-pentanone 20V, Negative-QTOF | splash10-0uk9-4900000000-f1a2b5ec6a8b3c59b8a7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(1-Pyrrolidinyl)-3-pentanone 40V, Negative-QTOF | splash10-0600-9100000000-85799d3406a4f6dd08ef | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(1-Pyrrolidinyl)-3-pentanone 10V, Negative-QTOF | splash10-0udi-2900000000-d0319647d284d0fcb06c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(1-Pyrrolidinyl)-3-pentanone 20V, Negative-QTOF | splash10-066r-9000000000-5ed1d7861cabe26814b3 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(1-Pyrrolidinyl)-3-pentanone 40V, Negative-QTOF | splash10-014l-9000000000-434ea4dd779e9c1e7b9f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(1-Pyrrolidinyl)-3-pentanone 10V, Positive-QTOF | splash10-0a4j-5900000000-a31b76dca34aed39e842 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(1-Pyrrolidinyl)-3-pentanone 20V, Positive-QTOF | splash10-0002-9200000000-8bfc6fb2efef4c43bd30 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(1-Pyrrolidinyl)-3-pentanone 40V, Positive-QTOF | splash10-00r2-9000000000-ba21480b250eedb79c25 | 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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