Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:49 UTC |
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Update date | 2015-07-20 22:43:14 UTC |
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Primary ID | FDB011773 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 1,4-Dithiane-2,5-diol |
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Description | 1,4-Dithiane-2,5-diol belongs to the class of organic compounds known as dithianes. Dithianes are compounds containing a dithiane moiety, which is composed of a cyclohexane core structure wherein two methylene units are replaced by sulfur centres. 1,4-Dithiane-2,5-diol is a bread, broth, and egg tasting compound. Based on a literature review very few articles have been published on 1,4-Dithiane-2,5-diol. |
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CAS Number | 40018-26-6 |
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Structure | |
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Synonyms | Synonym | Source |
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2,5-Dihydroxy-1,4-dithiane | HMDB | 2,5-Dimethyl-1,4-dithiane | HMDB | Dithian | HMDB | FEMA 3826 | HMDB | Mercaptoacetaldehyde dimer | HMDB | P-Dithiane-2,5-diol | HMDB | p-Dithiane-2,5-diol | biospider |
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Predicted Properties | |
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Chemical Formula | C4H8O2S2 |
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IUPAC name | 1,4-dithiane-2,5-diol |
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InChI Identifier | InChI=1S/C4H8O2S2/c5-3-1-7-4(6)2-8-3/h3-6H,1-2H2 |
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InChI Key | YUIOPHXTILULQC-UHFFFAOYSA-N |
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Isomeric SMILES | OC1CSC(O)CS1 |
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Average Molecular Weight | 152.235 |
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Monoisotopic Molecular Weight | 151.99657088 |
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Classification |
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Description | Belongs to the class of organic compounds known as dithianes. Dithianes are compounds containing a dithiane moiety, which is composed of a cyclohexane core structure wherein two methylene units are replaced by sulfur centres. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Dithianes |
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Sub Class | Not Available |
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Direct Parent | Dithianes |
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Alternative Parents | |
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Substituents | - 1,4-dithiane
- 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 | 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 | 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 31.56%; H 5.30%; O 21.02%; S 42.13% | 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 | Not Available | |
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Spectroscopic UV Data | Not Available | |
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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 | 1,4-Dithiane-2,5-diol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00b9-9200000000-c435c53fffee5e9e2482 | Spectrum | Predicted GC-MS | 1,4-Dithiane-2,5-diol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00ea-9520000000-156db8969364dd281051 | Spectrum | Predicted GC-MS | 1,4-Dithiane-2,5-diol, 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-1900000000-1513036d1bff8935e0cd | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-3900000000-01c1df35c109b98b5981 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03fr-9100000000-4ff4ca522edabb33c8d0 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-3900000000-d999be7b1b6d7caf39e2 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00fu-9000000000-67abc03077b0a118eeb7 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-9000000000-f7addb7d24d18fa1ecf1 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0f89-0900000000-a5cec996c9d1c21b2e47 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-06ur-7900000000-b30ed748c9764c2f1b3b | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0007-9100000000-47c5992fbc6e2f0a0d6e | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0uk9-3900000000-776ceea564141234e503 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0596-9400000000-1b4703fc1660a4500226 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05fs-9300000000-e83f5165556e4ea7b885 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 88793 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 98330 |
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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 | HMDB33670 |
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CRC / DFC (Dictionary of Food Compounds) ID | GZB83-K:GZB83-K |
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EAFUS ID | 933 |
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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 | rw1107381 |
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SuperScent ID | 98330 |
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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 | Flavor | Citations |
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sulfurous |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| sulfury |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| meaty |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| toasted |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| bread |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| broth |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| egg |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| tomato |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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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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