| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:14:56 UTC |
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| Update date | 2015-07-21 06:44:18 UTC |
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| Primary ID | FDB020295 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 1,4-Benzodioxin-2(3H)-one |
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| Description | 1,4-Benzodioxin-2(3H)-one belongs to the class of organic compounds known as benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane ring. Based on a literature review very few articles have been published on 1,4-Benzodioxin-2(3H)-one. |
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| CAS Number | Not Available |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C8H6O3 |
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| IUPAC name | 2,3-dihydro-1,4-benzodioxin-2-one |
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| InChI Identifier | InChI=1S/C8H6O3/c9-8-5-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2 |
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| InChI Key | ULEKGOXADQVOIF-UHFFFAOYSA-N |
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| Isomeric SMILES | O=C1COC2=CC=CC=C2O1 |
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| Average Molecular Weight | 150.1314 |
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| Monoisotopic Molecular Weight | 150.031694058 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane ring. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Benzodioxanes |
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| Sub Class | Benzo-1,4-dioxanes |
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| Direct Parent | Benzo-1,4-dioxanes |
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| Alternative Parents | |
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| Substituents | - Benzo-1,4-dioxane
- Alkyl aryl ether
- Benzenoid
- Para-dioxin
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Ether
- Oxacycle
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Organooxygen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Disposition | Source: Biological location: |
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| Role | 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 | 1,4-Benzodioxin-2(3H)-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0uk9-2900000000-9b371985bb5d8f14cf07 | Spectrum | | Predicted GC-MS | 1,4-Benzodioxin-2(3H)-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | 1,4-Benzodioxin-2(3H)-one, 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 | splash10-0udi-0900000000-9269f74ec79dd21cc648 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0uk9-1900000000-c3fd8ffb0a82540dc87d | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-9000000000-6f3a2809d98e7364e331 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-f09925e0c7263f3cce6d | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-2900000000-817efe4aa5d12d4ddfc1 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-95c99d47882073b7cce7 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-17a70aedff451f61a5cf | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-1900000000-d039c55ffcd0cfd64d33 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0005-9700000000-266aeab9f4b138d5fa22 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0900000000-84f6558d054c9834c685 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-1900000000-892b16c351a56034cef0 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ufr-9100000000-86391ae30d44d8488964 | 2021-09-24 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 3873404 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 4685450 |
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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 | HMDB40528 |
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| CRC / DFC (Dictionary of Food Compounds) ID | MNL51-F:MNL51-F |
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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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| 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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