| Record Information |
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| Version | 1.0 |
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| Creation Date | 2014-09-11 05:23:20 UTC |
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| Update Date | 2016-11-09 01:09:14 UTC |
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| Accession Number | CHEM003896 |
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| Identification |
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| Common Name | alpha-Ionone |
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| Class | Small Molecule |
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| Description | alpha-Ionone belongs to the family of Monocyclic Monoterpenes. These are monoterpenes containing 1 ring in the isoprene chain |
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| Contaminant Sources | - EAFUS Chemicals
- FooDB Chemicals
- HPV EPA Chemicals
- T3DB toxins
- ToxCast & Tox21 Chemicals
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| Contaminant Type | - Ester
- Food Toxin
- Household Toxin
- Metabolite
- Organic Compound
- Plant Toxin
- Synthetic Compound
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| (e)-alpha-Ionone | ChEBI | | alpha-(e)-Ionone | ChEBI | | alpha-Cyclocitrylideneacetone | ChEBI | | alpha-Ionon | ChEBI | | trans-alpha-Ionone | ChEBI | | (e)-a-Ionone | Generator | | (e)-Α-ionone | Generator | | a-(e)-Ionone | Generator | | Α-(e)-ionone | Generator | | a-Cyclocitrylideneacetone | Generator | | Α-cyclocitrylideneacetone | Generator | | a-Ionon | Generator | | Α-ionon | Generator | | trans-a-Ionone | Generator | | trans-Α-ionone | Generator | | a-Ionone | Generator | | Α-ionone | Generator | | (3E)-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-ON | HMDB | | alpha-Ionone, (e)-isomer | MeSH | | alpha-Ionone, (e)-(+-)-isomer | MeSH | | alpha-Ionone, (+)-iosmer | MeSH |
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| Chemical Formula | C13H20O |
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| Average Molecular Mass | 192.297 g/mol |
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| Monoisotopic Mass | 192.151 g/mol |
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| CAS Registry Number | 127-41-3 |
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| IUPAC Name | (3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one |
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| Traditional Name | α-ionone |
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| SMILES | CC(=O)\C=C\C1C(C)=CCCC1(C)C |
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| InChI Identifier | InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+ |
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| InChI Key | UZFLPKAIBPNNCA-BQYQJAHWSA-N |
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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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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Exogenous |
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| Cellular Locations | |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Solid |
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| Appearance | White powder. |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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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 | splash10-004i-4900000000-acff00e4fe614e1e5bc8 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-002f-0900000000-0d1ee7a07c25e0eb379a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004u-3900000000-122599cd5a3606da3858 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-9400000000-5525adff7c75947a3830 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-86ad4191ecec06d667eb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0900000000-81ca79f706995e1f2313 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0aed-2900000000-e754146e5b21f942f91e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-006x-0900000000-dca766c12d151f3d74b1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05fu-8900000000-26ead371c8e940e8859e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05mo-9600000000-ad142c26c199a3741a02 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-14436e4d9ff8d032db54 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0900000000-7cd7cf4235cb00fbc0b5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0kmj-3900000000-b5da866d6db21994e86c | Spectrum | | MS | Mass Spectrum (Electron Ionization) | splash10-0006-9800000000-d19fa6227b12fe21dbc3 | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | No indication of carcinogenicity to humans (not listed by IARC). |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB0059883 |
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| FooDB ID | FDB014484 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Ionone |
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| Chemspider ID | 4445317 |
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| ChEBI ID | 32319 |
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| PubChem Compound ID | 5282108 |
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| Kegg Compound ID | C12286 |
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| YMDB ID | YMDB16094 |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | |
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