| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:14:42 UTC |
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| Update date | 2019-11-26 03:18:10 UTC |
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| Primary ID | FDB019961 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 3,5,5-Trimethyl-2-cyclopenten-1-one |
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| Description | 3,5,5-Trimethyl-2-cyclopenten-1-one belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. 3,5,5-Trimethyl-2-cyclopenten-1-one has been detected, but not quantified in, herbs and spices. This could make 3,5,5-trimethyl-2-cyclopenten-1-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,5,5-Trimethyl-2-cyclopenten-1-one. |
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| CAS Number | 24156-95-4 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C8H12O |
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| IUPAC name | 3,5,5-trimethylcyclopent-2-en-1-one |
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| InChI Identifier | InChI=1S/C8H12O/c1-6-4-7(9)8(2,3)5-6/h4H,5H2,1-3H3 |
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| InChI Key | AVXVDNJFGZNVAB-UHFFFAOYSA-N |
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| Isomeric SMILES | CC1=CC(=O)C(C)(C)C1 |
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| Average Molecular Weight | 124.1803 |
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| Monoisotopic Molecular Weight | 124.088815006 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Carbonyl compounds |
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| Direct Parent | Cyclic ketones |
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| Alternative Parents | |
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| Substituents | - Cyclic ketone
- Organic oxide
- Hydrocarbon derivative
- Aliphatic homomonocyclic compound
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| Molecular Framework | Aliphatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Disposition | Route of exposure: 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 | 3,5,5-Trimethyl-2-cyclopenten-1-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-06di-9300000000-981a2c10cb9269537395 | Spectrum | | Predicted GC-MS | 3,5,5-Trimethyl-2-cyclopenten-1-one, 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-0900000000-7a5a055d030f5d030995 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-056r-7900000000-7ca0b0081cb81392f498 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4r-9000000000-1571b560b9ff46197a93 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0900000000-9be8563f3d0e590abd0d | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0900000000-d6349807a37e390a9774 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0592-9600000000-c91b7a42db53942192bc | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0900000000-9da3c432fb05c315dc1b | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0900000000-9da3c432fb05c315dc1b | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01b9-9500000000-709482cc84c59abf5895 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-056r-9800000000-b043dee66d6aa65c86be | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-056u-9000000000-207aac20990919c14851 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000f-9000000000-9005b3c846bba7247e25 | 2021-09-22 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 29898 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 32240 |
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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 | HMDB40246 |
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| CRC / DFC (Dictionary of Food Compounds) ID | MHB97-J:MHB97-J |
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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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