Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:11:16 UTC |
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Update date | 2018-05-29 01:11:58 UTC |
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Primary ID | FDB014428 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | alpha-Cyclocitral |
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Description | alpha-Cyclocitral, also known as α-cyclocitral, belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group. Based on a literature review very few articles have been published on alpha-Cyclocitral. |
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CAS Number | 432-24-6 |
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Structure | |
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Synonyms | Synonym | Source |
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a-Cyclocitral | Generator | Α-cyclocitral | Generator | 1-Formyl-2,6,6-trimethyl-2-cyclohexene | HMDB | 2,6,6-Trimethyl-2-cyclohexen-1-carboxaldehyde | HMDB | 2,6,6-Trimethyl-2-cyclohexene-1-carbaldehyde | HMDB | 2,6,6-Trimethyl-2-cyclohexene-1-carboxaldehyde | HMDB | 2,6,6-Trimethylcyclohex-2-en-1-carboxaldehyde | HMDB | 2,6,6-Trimethylcyclohex-2-ene-1-carbaldehyde | HMDB | alpha -Cyclocitral | HMDB | Filipendulal | HMDB | α-cyclocitral | biospider | 2-Cyclohexene-1-carboxaldehyde, 2,6,6-trimethyl- | biospider | Alpha-cyclocitral | biospider |
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Predicted Properties | |
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Chemical Formula | C10H16O |
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IUPAC name | 2,6,6-trimethylcyclohex-2-ene-1-carbaldehyde |
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InChI Identifier | InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h5,7,9H,4,6H2,1-3H3 |
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InChI Key | ZVZRJSHOOULAGB-UHFFFAOYSA-N |
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Isomeric SMILES | CC1=CCCC(C)(C)C1C=O |
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Average Molecular Weight | 152.2334 |
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Monoisotopic Molecular Weight | 152.120115134 |
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Classification |
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Description | Belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organic oxides |
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Sub Class | Not Available |
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Direct Parent | Organic oxides |
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Alternative Parents | |
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Substituents | - Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- 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 | 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 | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 78.90%; H 10.59%; O 10.51% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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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 | alpha-Cyclocitral, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0abi-8900000000-4a3fe80b12af809e19dc | Spectrum | Predicted GC-MS | alpha-Cyclocitral, 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 | splash10-0udi-0900000000-97324505311710a03a80 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0uxr-9700000000-cff3340902f149b29fa9 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gb9-9100000000-10092caceeb1617add98 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0900000000-eeccc4d08fce73b9f581 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0900000000-8a7016290964e8ba85b2 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0f7x-8900000000-8491df02dfd5899e80e7 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0fk9-0900000000-5faf1aa3a1d7573ce3ee | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0900000000-bf330a997a00d4f4dc59 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-0900000000-51e0630e0612f83e376a | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-2900000000-15e145baa52b9ae5445b | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0aor-9800000000-07ed783e385985dabfc0 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kf-9200000000-27759a147a9af43fd36b | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 84960 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 94143 |
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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 | HMDB35706 |
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CRC / DFC (Dictionary of Food Compounds) ID | JQM42-W:JQM42-W |
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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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Food | Content Range | Average | Reference |
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Food | | | Reference |
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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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