Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 04:29:25 UTC |
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Updated at | 2022-09-04 04:29:25 UTC |
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NP-MRD ID | NP0188203 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | α-iron |
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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. Alpha-Irone is an extremely weak basic (essentially neutral) compound (based on its pKa). Alpha-Irone is a berry, floral, and orris tasting compound. Outside of the human body,. α-iron is found in Iris sibirica. It was first documented in 2000 (PMID: 11413487). A methyl ketone that is alpha-ionone in which a hydrogen at position 5 of the cyclohex-2-en-1-yl ring is substituted by a methyl group (PMID: 16902246) (PMID: 17374880) (PMID: 20044567) (PMID: 18031907). |
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Structure | CC1CC=C(C)C(\C=C\C(C)=O)C1(C)C 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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Synonyms | Value | Source |
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6-Methyl-alpha-ionone | ChEBI | alpha-Iron | ChEBI | Methyl alpha-ionone | ChEBI | Methyl-alpha-ionone | ChEBI | 6-Methyl-a-ionone | Generator | 6-Methyl-α-ionone | Generator | a-Iron | Generator | Α-iron | Generator | Methyl a-ionone | Generator | Methyl α-ionone | Generator | Methyl-a-ionone | Generator | Methyl-α-ionone | Generator | a-Irone | Generator | Α-irone | Generator | 4-(2,5,6,6-Tetramethyl-2-cyclo-hexen-1-yl)-3-buten-2-one | HMDB | 4-(2,5,6,6-Tetramethyl-2-cyclohexen-1-yl)-3-buten-2-one | HMDB | 4-(2,5,6,6-Tetramethyl-2-cyclohexen-1-yl)-3-buten-2-one, 9ci | HMDB | 4-(2,5,6,6-Tetramethylcyclohex-2-enyl)but-3-en-2-one | HMDB | 6-Methyl ionone | HMDB | 6-Methyl-alpha -ionone | HMDB | alpha -Irone | HMDB | alpha -Methyl-ionone | HMDB | alpha 6-Methyl--ionone | HMDB | alpha-Cyclocitrylidenebutanone | HMDB | alpha-Cyclocitrylidenemethyl ethyl ketone | HMDB | alpha-Inone, methyl- (6ci) | HMDB | cis-2,6-cis-(2(1),2(2))-alpha-Ionone | HMDB | FEMA 2597 | HMDB | Ionone 6-methyl, alpha | HMDB | Irone | HMDB | Methyl-alpha -ionone | HMDB | Methyl-alpha-inone | HMDB |
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Chemical Formula | C14H22O |
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Average Mass | 206.3239 Da |
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Monoisotopic Mass | 206.16707 Da |
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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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Traditional Name | α-iron |
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CAS Registry Number | Not Available |
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SMILES | CC1CC=C(C)C(\C=C\C(C)=O)C1(C)C |
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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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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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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,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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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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