Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:11:13 UTC |
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Update date | 2015-07-20 23:07:02 UTC |
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Primary ID | FDB014339 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | alpha-Irone |
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Description | alpha-Irone, also known as 6-methyl-a-ionone or α-iron, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a significant number of articles have been published on alpha-Irone. |
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CAS Number | 79-69-6 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C14H22O |
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IUPAC name | (3E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one |
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InChI Identifier | InChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,8-9,11,13H,7H2,1-5H3/b9-8+ |
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InChI Key | JZQOJFLIJNRDHK-CMDGGOBGSA-N |
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Isomeric SMILES | CC1CC=C(C)C(\C=C\C(C)=O)C1(C)C |
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Average Molecular Weight | 206.3239 |
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Monoisotopic Molecular Weight | 206.167065326 |
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Classification |
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Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Cyclofarsesane sesquiterpenoid
- Megastigmane sesquiterpenoid
- Sesquiterpenoid
- Ionone derivative
- Alpha,beta-unsaturated ketone
- Enone
- Acryloyl-group
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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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 | alpha-Irone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-3900000000-b4a715b98f10ee9cec48 | Spectrum | Predicted GC-MS | alpha-Irone, 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 | splash10-0a4r-0950000000-70fd0f0822b39f0c8143 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000b-4910000000-e34040151d7830394e0a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-9500000000-39043a12d53e0892753b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0290000000-8c80db8fb62c55703146 | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-1790000000-2fbdf8062ade1ea9e56b | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-2900000000-69279f9e831387c30def | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0090000000-3601d41603fac89c511d | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-08g1-0930000000-65aa652057f35fd0bd34 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0apj-2910000000-9d2cfc1547118383cb26 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-053i-1920000000-ea38e53cb8217c61eb1a | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05o9-3900000000-ab74961732052d20ebb8 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9400000000-6dc44e6945fdbed5ed98 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 4521669 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C09690 |
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Pubchem Compound ID | 5371002 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 10284 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB35631 |
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CRC / DFC (Dictionary of Food Compounds) ID | JPR69-B:JPR69-B |
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EAFUS ID | 1814 |
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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 | rw1006691 |
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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 | |
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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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