Identification |
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YMDB ID | YMDB01634 |
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Name | alpha-Isomethyl-ionone |
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Species | Saccharomyces cerevisiae |
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Strain | Brewer's yeast |
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Description | 3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on 3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one. |
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Structure | |
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Synonyms | - .alpha. Isomethyl ionone
- 8-Methyl-alpha-ionone
- alpha Isomethyl ionone
- alpha-Cetone
- alpha-Ionone, isomethyl-
- Cetone alpha
- iso-alpha-methyl ionone
- Isomethyl-alpha-ionone
- Methyl-alpha-isoionone
- 3-Methyl-a-ionone
- FEMA 2714
- Isomethyl-a-ionone
- alpha-Isomethyl ionone
- alpha-Isomethylionone
- Methyl ionone gamma
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CAS number | 127-51-5 |
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Weight | Average: 206.3239 Monoisotopic: 206.167065326 |
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InChI Key | JRJBVWJSTHECJK-PKNBQFBNSA-N |
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InChI | InChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h7,9,13H,6,8H2,1-5H3/b11-9+ |
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IUPAC Name | (3E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one |
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Traditional IUPAC Name | (3E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one |
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Chemical Formula | C14H22O |
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SMILES | CC(=O)C(\C)=C\C1C(C)=CCCC1(C)C |
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Chemical Taxonomy |
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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-branched alpha,beta-unsaturated-ketone
- 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 | Not Available |
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Physical Properties |
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State | Not Available |
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Charge | 0 |
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Melting point | Not Available |
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Experimental Properties | Property | Value | Reference |
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Water Solubility | Not Available | PhysProp | LogP | Not Available | PhysProp |
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Predicted Properties | |
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Biological Properties |
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Cellular Locations | Not Available |
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Organoleptic Properties | Not Available |
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SMPDB Pathways | Not Available |
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KEGG Pathways | Not Available |
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SMPDB Reactions | Not Available |
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KEGG Reactions | Not Available |
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Concentrations |
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Intracellular Concentrations | Not Available |
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Extracellular Concentrations | Not Available |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-01ox-4900000000-188a75ba35cc10a457d4 | JSpectraViewer | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-3980000000-aecfe987633b1b3253c9 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05n0-5910000000-d30c3fd0fb817411950b | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uxr-9100000000-9b4de8add50fbadeab2b | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0190000000-832ea298f97bab583ddc | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0bt9-3890000000-f8b94bab666cc1f09e7c | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-02ga-4900000000-aab4a14210d641ae936f | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0490000000-b8904ddd6a4476e42b5f | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-05fr-0930000000-c948347582e5019af52e | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00l6-9100000000-02cc3f9860c78776dde2 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-1910000000-96bf5af4c798ec733d36 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00xr-7900000000-f65ac4d5c7d66a0b1bad | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05mo-9300000000-1f95634a65fdfd95d3c4 | JSpectraViewer |
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References |
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References: | - Loscos, N., Hernandez-Orte, P., Cacho, J., Ferreira, V. (2007). "Release and formation of varietal aroma compounds during alcoholic fermentation from nonfloral grape odorless flavor precursors fractions." J Agric Food Chem 55:6674-6684.17616208
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Synthesis Reference: | Not Available |
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External Links: | Resource | Link |
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CHEBI ID | Not Available | HMDB ID | HMDB0031738 | Pubchem Compound ID | 5372174 | Kegg ID | Not Available | ChemSpider ID | 4522510 | FOODB ID | FDB008406 | Wikipedia ID | Not Available | BioCyc ID | Not Available |
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