| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:13:30 UTC |
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| Update date | 2019-11-26 03:15:42 UTC |
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| Primary ID | FDB018102 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | xi-2,2,6-Trimethyl-1,4-cyclohexanedione |
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| Description | xi-2,2,6-Trimethyl-1,4-cyclohexanedione 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. xi-2,2,6-Trimethyl-1,4-cyclohexanedione has been detected, but not quantified in, herbs and spices. This could make XI-2,2,6-trimethyl-1,4-cyclohexanedione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on xi-2,2,6-Trimethyl-1,4-cyclohexanedione. |
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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 | C9H14O2 |
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| IUPAC name | 2,2,6-trimethylcyclohexane-1,4-dione |
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| InChI Identifier | InChI=1S/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h6H,4-5H2,1-3H3 |
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| InChI Key | HVHHZSFNAYSPSA-UHFFFAOYSA-N |
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| Isomeric SMILES | CC1CC(=O)CC(C)(C)C1=O |
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| Average Molecular Weight | 154.2063 |
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| Monoisotopic Molecular Weight | 154.099379692 |
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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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| Process | Naturally occurring process: |
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| Role | Industrial application: 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 | xi-2,2,6-Trimethyl-1,4-cyclohexanedione, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0536-9300000000-79dd692338c33f7495e9 | Spectrum | | Predicted GC-MS | xi-2,2,6-Trimethyl-1,4-cyclohexanedione, 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 | splash10-0a4i-1900000000-768aa03f2670c6de38db | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-8900000000-e0a5e91780e9a7ebec1f | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-bcb1c7f838418060f07d | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0900000000-a5ad2a3f7a7bec0bd898 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-2900000000-bed23677c069e2fa581e | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a5l-9200000000-1ca755cc57b30366538b | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4r-6900000000-56ed934496a86e68848a | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-9600000000-968b3b3661e65d73252a | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9100000000-9c1abaf53b9e93f55ec8 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0900000000-2b724c24a95a3652b801 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-2900000000-20bc22d99fd21f9e3a43 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9200000000-7d7d291e60cacb7b0a60 | 2021-09-23 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 28029 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 30181 |
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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 | HMDB38697 |
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| CRC / DFC (Dictionary of Food Compounds) ID | KRB45-O:LFO78-S |
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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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