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 01:22:21 UTC |
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Update Date | 2023-02-21 17:27:13 UTC |
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HMDB ID | HMDB0039833 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-(1-Pyrrolidinyl)-2-pentanone |
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Description | 3-(1-Pyrrolidinyl)-2-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 3-(1-Pyrrolidinyl)-2-pentanone. |
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Structure | InChI=1S/C9H17NO/c1-3-9(8(2)11)10-6-4-5-7-10/h9H,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 | 3-(pyrrolidin-1-yl)pentan-2-one |
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Traditional Name | 3-(pyrrolidin-1-yl)pentan-2-one |
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CAS Registry Number | 97073-17-1 |
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SMILES | CCC(N1CCCC1)C(C)=O |
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InChI Identifier | InChI=1S/C9H17NO/c1-3-9(8(2)11)10-6-4-5-7-10/h9H,3-7H2,1-2H3 |
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InChI Key | RDPXXKUWQXFOHG-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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3-(1-Pyrrolidinyl)-2-pentanone,1TMS,isomer #1 | CCC(=C(C)O[Si](C)(C)C)N1CCCC1 | 1494.9 | Semi standard non polar | 33892256 | 3-(1-Pyrrolidinyl)-2-pentanone,1TMS,isomer #1 | CCC(=C(C)O[Si](C)(C)C)N1CCCC1 | 1401.2 | Standard non polar | 33892256 | 3-(1-Pyrrolidinyl)-2-pentanone,1TMS,isomer #2 | C=C(O[Si](C)(C)C)C(CC)N1CCCC1 | 1323.0 | Semi standard non polar | 33892256 | 3-(1-Pyrrolidinyl)-2-pentanone,1TMS,isomer #2 | C=C(O[Si](C)(C)C)C(CC)N1CCCC1 | 1334.6 | Standard non polar | 33892256 | 3-(1-Pyrrolidinyl)-2-pentanone,1TBDMS,isomer #1 | CCC(=C(C)O[Si](C)(C)C(C)(C)C)N1CCCC1 | 1698.6 | Semi standard non polar | 33892256 | 3-(1-Pyrrolidinyl)-2-pentanone,1TBDMS,isomer #1 | CCC(=C(C)O[Si](C)(C)C(C)(C)C)N1CCCC1 | 1591.3 | Standard non polar | 33892256 | 3-(1-Pyrrolidinyl)-2-pentanone,1TBDMS,isomer #2 | C=C(O[Si](C)(C)C(C)(C)C)C(CC)N1CCCC1 | 1555.2 | Semi standard non polar | 33892256 | 3-(1-Pyrrolidinyl)-2-pentanone,1TBDMS,isomer #2 | C=C(O[Si](C)(C)C(C)(C)C)C(CC)N1CCCC1 | 1503.4 | 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 - 3-(1-Pyrrolidinyl)-2-pentanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0036-9200000000-92f7878581f10a674576 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(1-Pyrrolidinyl)-2-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 - 3-(1-Pyrrolidinyl)-2-pentanone 10V, Positive-QTOF | splash10-0a4i-0900000000-36d24e79b521769fd24d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(1-Pyrrolidinyl)-2-pentanone 20V, Positive-QTOF | splash10-0a4r-2900000000-6c02a6895a2a71f52f13 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(1-Pyrrolidinyl)-2-pentanone 40V, Positive-QTOF | splash10-00rx-9100000000-404612f803a61de69a40 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(1-Pyrrolidinyl)-2-pentanone 10V, Negative-QTOF | splash10-0udi-0900000000-219d027278535f278bec | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(1-Pyrrolidinyl)-2-pentanone 20V, Negative-QTOF | splash10-0udi-2900000000-3942bd6478b9c599beb9 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(1-Pyrrolidinyl)-2-pentanone 40V, Negative-QTOF | splash10-05fr-9300000000-e4879459e4e5c65b682b | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(1-Pyrrolidinyl)-2-pentanone 10V, Positive-QTOF | splash10-0a4i-1900000000-9d595e3a372118ecced6 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(1-Pyrrolidinyl)-2-pentanone 20V, Positive-QTOF | splash10-03l0-7900000000-db33f02a5bdcf983f24e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(1-Pyrrolidinyl)-2-pentanone 40V, Positive-QTOF | splash10-00xu-9000000000-0fae2c0cb0110b96ee24 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(1-Pyrrolidinyl)-2-pentanone 10V, Negative-QTOF | splash10-0udi-0900000000-2dd61f17ddc1a944250e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(1-Pyrrolidinyl)-2-pentanone 20V, Negative-QTOF | splash10-0udi-3900000000-7e39cc2e82619c190bf1 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(1-Pyrrolidinyl)-2-pentanone 40V, Negative-QTOF | splash10-0006-9200000000-4b6c21a2616e755ed76a | 2021-09-24 | 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, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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 |
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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