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 01:34:40 UTC |
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Update Date | 2023-02-21 17:27:27 UTC |
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HMDB ID | HMDB0040030 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1-(1-Pyrrolidinyl)-2-propanone |
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Description | 1-(1-Pyrrolidinyl)-2-propanone 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 1-(1-Pyrrolidinyl)-2-propanone. |
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Structure | InChI=1S/C7H13NO/c1-7(9)6-8-4-2-3-5-8/h2-6H2,1H3 |
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Synonyms | Value | Source |
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1-(1'-Pyrrolidinyl)-2-propanone | HMDB | 1-Acetonylpyrrolidine | HMDB |
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Chemical Formula | C7H13NO |
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Average Molecular Weight | 127.1842 |
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Monoisotopic Molecular Weight | 127.099714043 |
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IUPAC Name | 1-(pyrrolidin-1-yl)propan-2-one |
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Traditional Name | 1-(pyrrolidin-1-yl)propan-2-one |
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CAS Registry Number | 54151-38-1 |
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SMILES | CC(=O)CN1CCCC1 |
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InChI Identifier | InChI=1S/C7H13NO/c1-7(9)6-8-4-2-3-5-8/h2-6H2,1H3 |
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InChI Key | YZZYFRBPGIXHPD-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 | 293800 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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1-(1-Pyrrolidinyl)-2-propanone,1TMS,isomer #1 | CC(=CN1CCCC1)O[Si](C)(C)C | 1347.3 | Semi standard non polar | 33892256 | 1-(1-Pyrrolidinyl)-2-propanone,1TMS,isomer #1 | CC(=CN1CCCC1)O[Si](C)(C)C | 1220.6 | Standard non polar | 33892256 | 1-(1-Pyrrolidinyl)-2-propanone,1TMS,isomer #2 | C=C(CN1CCCC1)O[Si](C)(C)C | 1229.4 | Semi standard non polar | 33892256 | 1-(1-Pyrrolidinyl)-2-propanone,1TMS,isomer #2 | C=C(CN1CCCC1)O[Si](C)(C)C | 1237.8 | Standard non polar | 33892256 | 1-(1-Pyrrolidinyl)-2-propanone,1TBDMS,isomer #1 | CC(=CN1CCCC1)O[Si](C)(C)C(C)(C)C | 1565.3 | Semi standard non polar | 33892256 | 1-(1-Pyrrolidinyl)-2-propanone,1TBDMS,isomer #1 | CC(=CN1CCCC1)O[Si](C)(C)C(C)(C)C | 1418.7 | Standard non polar | 33892256 | 1-(1-Pyrrolidinyl)-2-propanone,1TBDMS,isomer #2 | C=C(CN1CCCC1)O[Si](C)(C)C(C)(C)C | 1461.5 | Semi standard non polar | 33892256 | 1-(1-Pyrrolidinyl)-2-propanone,1TBDMS,isomer #2 | C=C(CN1CCCC1)O[Si](C)(C)C(C)(C)C | 1411.8 | 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 - 1-(1-Pyrrolidinyl)-2-propanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-9000000000-5b1378377e801bda3369 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-(1-Pyrrolidinyl)-2-propanone 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 - 1-(1-Pyrrolidinyl)-2-propanone 10V, Positive-QTOF | splash10-004i-1900000000-0bc035b7828d14c23a27 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(1-Pyrrolidinyl)-2-propanone 20V, Positive-QTOF | splash10-01si-8900000000-4e81d89bb3db410f5eb1 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(1-Pyrrolidinyl)-2-propanone 40V, Positive-QTOF | splash10-0a4u-9000000000-a260cb759c654ba5d2c3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(1-Pyrrolidinyl)-2-propanone 10V, Negative-QTOF | splash10-004i-0900000000-8893686ed66092ab8333 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(1-Pyrrolidinyl)-2-propanone 20V, Negative-QTOF | splash10-004i-2900000000-835c45fa6c0029cdb132 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(1-Pyrrolidinyl)-2-propanone 40V, Negative-QTOF | splash10-0btc-9100000000-acc26acbbbf41e588bb1 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(1-Pyrrolidinyl)-2-propanone 10V, Positive-QTOF | splash10-001i-9200000000-3736be90cf473bf6216b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(1-Pyrrolidinyl)-2-propanone 20V, Positive-QTOF | splash10-001i-9000000000-6e4789579519b1a35981 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(1-Pyrrolidinyl)-2-propanone 40V, Positive-QTOF | splash10-001i-9000000000-e51d9fb5ef4f783edcaf | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(1-Pyrrolidinyl)-2-propanone 10V, Negative-QTOF | splash10-004i-0900000000-5fce2f371fcc2700e0fc | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(1-Pyrrolidinyl)-2-propanone 20V, Negative-QTOF | splash10-004i-5900000000-8099b38f4d0f301f9991 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(1-Pyrrolidinyl)-2-propanone 40V, Negative-QTOF | splash10-00dl-9000000000-2c38f613293a263b6626 | 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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