| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:13:34 UTC |
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| Update date | 2018-05-29 01:35:29 UTC |
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| Primary ID | FDB018215 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 2,4,6-Triethyl-1,3,5-oxadithiane |
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| Description | 2,4,6-Triethyl-1,3,5-oxadithiane belongs to the class of organic compounds known as monothioacetals. Monothioacetals are compounds containing a monothioacetal functional group with the general structure R2C(OR')(SR'). Based on a literature review very few articles have been published on 2,4,6-Triethyl-1,3,5-oxadithiane. |
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| CAS Number | 53897-57-7 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C9H18OS2 |
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| IUPAC name | 2,4,6-triethyl-1,3,5-oxadithiane |
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| InChI Identifier | InChI=1S/C9H18OS2/c1-4-7-10-8(5-2)12-9(6-3)11-7/h7-9H,4-6H2,1-3H3 |
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| InChI Key | GQNYEPIOQFSEAZ-UHFFFAOYSA-N |
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| Isomeric SMILES | CCC1OC(CC)SC(CC)S1 |
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| Average Molecular Weight | 206.369 |
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| Monoisotopic Molecular Weight | 206.079906578 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as monothioacetals. Monothioacetals are compounds containing a monothioacetal functional group with the general structure R2C(OR')(SR'). |
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| Kingdom | Organic compounds |
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| Super Class | Organosulfur compounds |
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| Class | Thioacetals |
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| Sub Class | Monothioacetals |
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| Direct Parent | Monothioacetals |
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| Alternative Parents | |
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| Substituents | - Monothioacetal
- Thioacetal
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Disposition | Biological location: Source: |
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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 | 2,4,6-Triethyl-1,3,5-oxadithiane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-004i-7900000000-15c5bd834a65a42e9db9 | Spectrum | | Predicted GC-MS | 2,4,6-Triethyl-1,3,5-oxadithiane, 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 | splash10-05di-9110000000-5420001fbce3fab767b4 | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a6r-9400000000-a40e5c6bd594ae5c8e23 | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00fu-9000000000-c7aeaca81f272584abd0 | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0ce9-2920000000-6a1acc9051ff8de8a904 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9000000000-55dc2d2746a83ea2fc4f | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00du-9200000000-7a96c8d79047767b9f58 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-4190000000-098da8d136a4ea7f013f | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0kn9-9400000000-9a69f6e3ac435e993a1a | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-9710000000-4d1e08e21a2062115901 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0090000000-67acd76025c6c2033080 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a6r-9270000000-de0ee8a5755fc41fa253 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-002f-9000000000-81ab0dd50ec19a1a2ee4 | 2021-09-24 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | Not Available |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | Not Available |
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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 | HMDB38791 |
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| CRC / DFC (Dictionary of Food Compounds) ID | LHO66-B:LHO66-B |
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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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