| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:12:02 UTC |
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| Update date | 2019-11-26 03:12:11 UTC |
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| Primary ID | FDB015769 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 3-Hydroxy-beta-ionone |
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| Description | 3-Hydroxy-beta-ionone belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 3-Hydroxy-beta-ionone is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| CAS Number | Not Available |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 3-Hydroxy-b-ionone | Generator | | 3-Hydroxy-β-ionone | Generator | | 3-Hydroxy-9-apo-β-caroten-9-one | MetaCyc |
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| Predicted Properties | |
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| Chemical Formula | C13H20O2 |
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| IUPAC name | (3E)-4-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one |
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| InChI Identifier | InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,11,15H,7-8H2,1-4H3/b6-5+ |
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| InChI Key | HFRZSVYKDDZRQY-AATRIKPKSA-N |
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| Isomeric SMILES | CC(=O)\C=C\C1=C(C)CC(O)CC1(C)C |
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| Average Molecular Weight | 208.2967 |
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| Monoisotopic Molecular Weight | 208.146329884 |
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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 | - Sesquiterpenoid
- Megastigmane sesquiterpenoid
- Cyclofarsesane sesquiterpenoid
- Ionone derivative
- Acryloyl-group
- Enone
- Alpha,beta-unsaturated ketone
- Secondary alcohol
- Ketone
- Organic oxygen compound
- Organooxygen compound
- Alcohol
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- 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 | 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 - Experimental |
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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 74.96%; H 9.68%; O 15.36% | 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 | [a]22D -140.5 (c, 0.1 in CHCl3) | DFC |
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| Spectroscopic UV Data | 290 () (EtOH) | DFC |
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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 | 3-Hydroxy-beta-ionone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-01oy-1900000000-717c51fb681404c0922b | Spectrum | | Predicted GC-MS | 3-Hydroxy-beta-ionone, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-01bi-7490000000-511933faaddeff44656b | 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 | splash10-052f-0920000000-ca4bc2d8536a477454bd | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-006x-1910000000-0800f9d35f89acbe6784 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0kft-6900000000-561c8ee7b8326d943c55 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0390000000-4dfd440e0b9531f8a757 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4r-1960000000-fd1b133f482bc7573abe | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01ox-2900000000-04eff6259412f3590daf | Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 4516014 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 5363700 |
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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 | HMDB36821 |
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| CRC / DFC (Dictionary of Food Compounds) ID | KHN25-Y:KHN26-Z |
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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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