| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:14:32 UTC |
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| Update date | 2015-07-21 06:37:58 UTC |
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| Primary ID | FDB019709 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone |
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| Description | 1-(2,3-Dihydro-5,6-dimethyl-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-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone. |
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| CAS Number | Not Available |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C11H15NO |
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| IUPAC name | 1-(5,6-dimethyl-2,3-dihydro-1H-pyrrolizin-7-yl)ethan-1-one |
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| InChI Identifier | InChI=1S/C11H15NO/c1-7-8(2)12-6-4-5-10(12)11(7)9(3)13/h4-6H2,1-3H3 |
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| InChI Key | BJTRWJSVQKOMJY-UHFFFAOYSA-N |
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| Isomeric SMILES | CC(=O)C1=C2CCCN2C(C)=C1C |
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| Average Molecular Weight | 177.2429 |
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| Monoisotopic Molecular Weight | 177.115364107 |
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| Classification |
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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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| Disposition | Source: Biological location: |
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| Role | Biological role: |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| Predicted GC-MS | 1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03fv-4900000000-a0ac0f00666d43a2d460 | Spectrum | | Predicted GC-MS | 1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0900000000-8641adc53dd43573911d | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0900000000-d43eadd1b82bc0d15c5f | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01x3-1900000000-ed5844a9aaca04b5686a | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0900000000-ca3940b12d164a205358 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0059-0900000000-294b293106cf1b68ab39 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-07cu-0900000000-8a260dc85144cd389e70 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0900000000-04fcceb4326c5f8f7d5c | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-2900000000-5caebaabd02f3c6bf2ab | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0159-4900000000-6902c80eb8fa1c5b7132 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0900000000-26748d51e43e3187c79d | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01t9-0900000000-1d1457f3e8bea9968bb7 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00l6-6900000000-f9d53d756e9ab24d8436 | 2021-09-22 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 30777398 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 86127323 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | Not Available |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB40027 |
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| CRC / DFC (Dictionary of Food Compounds) ID | MCQ16-Y:MCQ16-Y |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | Not Available |
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| BIGG ID | Not Available |
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| KNApSAcK ID | Not Available |
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| HET ID | Not Available |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | Not Available |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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| Phenol-Explorer Metabolite ID | Not Available |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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| Enzymes | Not Available |
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| Pathways | Not Available |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | Not Available |
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| Files |
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| MSDS | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | |
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