| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:15:43 UTC |
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| Update date | 2018-05-29 01:51:28 UTC |
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| Primary ID | FDB021477 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 5-Hydroxy-2-benzyl-1,3-dioxane |
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| Description | 5-Hydroxy-2-benzyl-1,3-dioxane belongs to the class of organic compounds known as 1,3-dioxanes. These are organic compounds containing 1,3-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 3. Based on a literature review very few articles have been published on 5-Hydroxy-2-benzyl-1,3-dioxane. |
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| CAS Number | 4740-79-8 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C11H14O3 |
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| IUPAC name | 2-benzyl-1,3-dioxan-5-ol |
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| InChI Identifier | InChI=1S/C11H14O3/c12-10-7-13-11(14-8-10)6-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2 |
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| InChI Key | SCBQUBIXYNMXER-UHFFFAOYSA-N |
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| Isomeric SMILES | OC1COC(CC2=CC=CC=C2)OC1 |
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| Average Molecular Weight | 194.2271 |
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| Monoisotopic Molecular Weight | 194.094294314 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as 1,3-dioxanes. These are organic compounds containing 1,3-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 3. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Dioxanes |
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| Sub Class | 1,3-dioxanes |
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| Direct Parent | 1,3-dioxanes |
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| Alternative Parents | |
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| Substituents | - Benzenoid
- Monocyclic benzene moiety
- Meta-dioxane
- Secondary alcohol
- Oxacycle
- Acetal
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic 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 | Industrial application: 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 | 5-Hydroxy-2-benzyl-1,3-dioxane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9400000000-6316a9054c341aabbebd | Spectrum | | Predicted GC-MS | 5-Hydroxy-2-benzyl-1,3-dioxane, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9300000000-1050eee78bccdf602ae2 | Spectrum | | Predicted GC-MS | 5-Hydroxy-2-benzyl-1,3-dioxane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | 5-Hydroxy-2-benzyl-1,3-dioxane, 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, Negative | splash10-0006-0900000000-189d60f72db0ef141045 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-006x-6900000000-4de2f1c3ea3029113d3b | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-22475781c3b810fc2535 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-3900000000-b6ff3afc18591a922850 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9000000000-5a8ec3435d84e76c2d19 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-0407e543fff4a883d87e | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-3900000000-0c762837f1283d8b1a00 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a6u-9400000000-c51f1715a0548b36508f | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9200000000-5e8fa90ede7febbe8afc | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-1900000000-d32694b2f21c2326a7ef | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9400000000-b50cb09ab6438ec84957 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f6x-9400000000-81397dc1ef602d50d3f1 | 2021-09-24 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 70841 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 78476 |
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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 | HMDB41505 |
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| CRC / DFC (Dictionary of Food Compounds) ID | NZC05-S:NZC05-S |
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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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