Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:14:23 UTC |
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Update date | 2015-07-21 06:36:21 UTC |
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Primary ID | FDB019495 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2-Benzyl-4,5-dimethyl-1,3-dioxolane |
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Description | 2-Benzyl-4,5-dimethyl-1,3-dioxolane belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 2-Benzyl-4,5-dimethyl-1,3-dioxolane is a sweet, earthy, and floral tasting compound. Based on a literature review very few articles have been published on 2-Benzyl-4,5-dimethyl-1,3-dioxolane. |
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CAS Number | 5468-06-4 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C12H16O2 |
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IUPAC name | 2-benzyl-4,5-dimethyl-1,3-dioxolane |
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InChI Identifier | InChI=1S/C12H16O2/c1-9-10(2)14-12(13-9)8-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3 |
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InChI Key | VMVFTCHLZRRVDJ-UHFFFAOYSA-N |
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Isomeric SMILES | CC1OC(CC2=CC=CC=C2)OC1C |
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Average Molecular Weight | 192.2542 |
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Monoisotopic Molecular Weight | 192.115029756 |
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Classification |
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Description | Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Not Available |
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Direct Parent | Benzene and substituted derivatives |
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Alternative Parents | |
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Substituents | - Monocyclic benzene moiety
- Meta-dioxolane
- Oxacycle
- Organoheterocyclic compound
- Acetal
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- 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 | 2-Benzyl-4,5-dimethyl-1,3-dioxolane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9200000000-4db049eea626af45f967 | Spectrum | Predicted GC-MS | 2-Benzyl-4,5-dimethyl-1,3-dioxolane, 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 | splash10-0006-2900000000-d2442e25a8acf9e1f241 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-8900000000-1f750743841603e85edd | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9100000000-1c502141e0895b815544 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-f85e47e2da3892183cc1 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-5900000000-aab463f5ccb81b77c0bf | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00ou-9500000000-16f24c176dd7dd66d752 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-2900000000-4d06afe5c628f64c0452 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9400000000-697b8bc98a98d5219ead | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9400000000-3d4828ba82fb5d1b1a0d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-9800000000-a0cfd373b8bd07ef83ef | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9300000000-07a960e98b471520c7b7 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-2eb940aadaad6bff9027 | 2021-09-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 200791 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 230525 |
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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 | DB01600 |
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HMDB ID | HMDB39841 |
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CRC / DFC (Dictionary of Food Compounds) ID | MBJ61-S:MBJ61-S |
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EAFUS ID | 2986 |
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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 | rw1033801 |
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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 | |
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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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