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 01:34:06 UTC |
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Update Date | 2023-02-21 17:27:24 UTC |
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HMDB ID | HMDB0040019 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1-(2,3-Dihydro-5-ethyl-1H-pyrrolizin-7-yl)ethanone |
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Description | 1-(2,3-Dihydro-5-ethyl-1H-pyrrolizin-7-yl)ethanone belongs to the class of organic compounds known as pyrrolizines. Pyrrolizines are compounds containing a pyrrolizine moiety, which consists of a pyrrole ring fused to a pyrrolidine ring. Based on a literature review very few articles have been published on 1-(2,3-Dihydro-5-ethyl-1H-pyrrolizin-7-yl)ethanone. |
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Structure | InChI=1S/C11H15NO/c1-3-9-7-10(8(2)13)11-5-4-6-12(9)11/h7H,3-6H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C11H15NO |
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Average Molecular Weight | 177.2429 |
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Monoisotopic Molecular Weight | 177.115364107 |
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IUPAC Name | 1-(5-ethyl-2,3-dihydro-1H-pyrrolizin-7-yl)ethan-1-one |
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Traditional Name | 1-(3-ethyl-6,7-dihydro-5H-pyrrolizin-1-yl)ethanone |
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CAS Registry Number | 97073-13-7 |
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SMILES | CCC1=CC(C(C)=O)=C2CCCN12 |
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InChI Identifier | InChI=1S/C11H15NO/c1-3-9-7-10(8(2)13)11-5-4-6-12(9)11/h7H,3-6H2,1-2H3 |
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InChI Key | ZBWDGLUDPXAPPN-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyrrolizines. Pyrrolizines are compounds containing a pyrrolizine moiety, which consists of a pyrrole ring fused to a pyrrolidine ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyrrolizines |
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Sub Class | Not Available |
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Direct Parent | Pyrrolizines |
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Alternative Parents | |
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Substituents | - Pyrrolizine
- Aryl ketone
- Aryl alkyl ketone
- Substituted pyrrole
- Pyrrole
- Vinylogous amide
- Heteroaromatic compound
- Ketone
- Azacycle
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 | 135.4 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 IndicesUnderivatized |
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Spectra |
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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-(2,3-Dihydro-5-ethyl-1H-pyrrolizin-7-yl)ethanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-03fv-3900000000-c2af3dc36d95bc6502b8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-(2,3-Dihydro-5-ethyl-1H-pyrrolizin-7-yl)ethanone 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-(2,3-Dihydro-5-ethyl-1H-pyrrolizin-7-yl)ethanone 10V, Positive-QTOF | splash10-004i-0900000000-ec7602ec752462aa6ef4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2,3-Dihydro-5-ethyl-1H-pyrrolizin-7-yl)ethanone 20V, Positive-QTOF | splash10-004i-0900000000-b50ecd54f736a6f2ad4f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2,3-Dihydro-5-ethyl-1H-pyrrolizin-7-yl)ethanone 40V, Positive-QTOF | splash10-01q9-1900000000-a54b3f89296aaa088c68 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2,3-Dihydro-5-ethyl-1H-pyrrolizin-7-yl)ethanone 10V, Negative-QTOF | splash10-004i-0900000000-91a3b1bc0af83b32ac7b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2,3-Dihydro-5-ethyl-1H-pyrrolizin-7-yl)ethanone 20V, Negative-QTOF | splash10-0059-0900000000-a5737147b1207d3fe827 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2,3-Dihydro-5-ethyl-1H-pyrrolizin-7-yl)ethanone 40V, Negative-QTOF | splash10-01q9-0900000000-a0849736c2fd77b7f616 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2,3-Dihydro-5-ethyl-1H-pyrrolizin-7-yl)ethanone 10V, Negative-QTOF | splash10-004i-0900000000-04fcceb4326c5f8f7d5c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2,3-Dihydro-5-ethyl-1H-pyrrolizin-7-yl)ethanone 20V, Negative-QTOF | splash10-004i-0900000000-413ed01f3f87cccc115b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2,3-Dihydro-5-ethyl-1H-pyrrolizin-7-yl)ethanone 40V, Negative-QTOF | splash10-014l-8900000000-40db8d3004f491d402de | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2,3-Dihydro-5-ethyl-1H-pyrrolizin-7-yl)ethanone 10V, Positive-QTOF | splash10-004i-0900000000-26748d51e43e3187c79d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2,3-Dihydro-5-ethyl-1H-pyrrolizin-7-yl)ethanone 20V, Positive-QTOF | splash10-01t9-0900000000-5af68b1e87ee79b80dfd | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2,3-Dihydro-5-ethyl-1H-pyrrolizin-7-yl)ethanone 40V, Positive-QTOF | splash10-0udi-3900000000-dc768e0eaaa1edef29f4 | 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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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB019701 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 30777397 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 86127017 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | rw1881521 |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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