Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:07:53 UTC |
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Update date | 2019-11-26 03:01:56 UTC |
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Primary ID | FDB008043 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 3,5-Dimethyl-1,2,4-trithiolane |
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Description | 3,5-Dimethyl-1,2,4-trithiolane belongs to the class of organic compounds known as trithiolanes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and two carbon atoms. 3,5-Dimethyl-1,2,4-trithiolane is a beefy, meaty, and sulfurous tasting compound. 3,5-Dimethyl-1,2,4-trithiolane has been detected, but not quantified in, a few different foods, such as crustaceans, nuts, and potatos (Solanum tuberosum). This could make 3,5-dimethyl-1,2,4-trithiolane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,5-Dimethyl-1,2,4-trithiolane. |
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CAS Number | 23654-92-4 |
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Structure | |
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Synonyms | Synonym | Source |
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Not Available | Not Available |
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Predicted Properties | |
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Chemical Formula | C4H8S3 |
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IUPAC name | 3,5-dimethyl-1,2,4-trithiolane |
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InChI Identifier | InChI=1S/C4H8S3/c1-3-5-4(2)7-6-3/h3-4H,1-2H3 |
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InChI Key | HFRUNLRFNNTTPQ-UHFFFAOYSA-N |
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Isomeric SMILES | CC1SSC(C)S1 |
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Average Molecular Weight | 152.301 |
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Monoisotopic Molecular Weight | 151.978812326 |
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Classification |
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Description | Belongs to the class of organic compounds known as trithiolanes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and two carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Trithiolanes |
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Sub Class | Not Available |
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Direct Parent | Trithiolanes |
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Alternative Parents | |
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Substituents | - Trithiolane
- Organic disulfide
- Dialkylthioether
- Thioether
- Hydrocarbon derivative
- 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 | Route of exposure: Source: Biological location: |
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Role | Industrial application: |
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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 31.54%; H 5.29%; S 63.16% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp17 77-78° | DFC |
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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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EI-MS | Mass Spectrum (Electron Ionization) | splash10-0bt9-9100000000-038870a1f5b79f59f6a4 | 2015-03-01 | View Spectrum | Predicted GC-MS | 3,5-Dimethyl-1,2,4-trithiolane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0m06-9300000000-33874aad4082c07205e1 | Spectrum | Predicted GC-MS | 3,5-Dimethyl-1,2,4-trithiolane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 3,5-Dimethyl-1,2,4-trithiolane, 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-a0e01e1f9476fa8f3f91 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udr-9800000000-c4272f7c961d378c70e8 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-9000000000-e5d1dabc4a3bf63090da | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-052f-9100000000-3ac67136db5cc05814e4 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052r-9000000000-067e3775973bd3503a7c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-3976d9889093874739ff | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0900000000-cdac61893f1a833aca4f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ikc-9600000000-62256d03b37f93511df7 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-06r6-9000000000-414b564b65596e977b21 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0900000000-2d989cc8ce168f5e96af | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9000000000-0a1834f0b17a71327c1e | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0f6x-9700000000-1ae37a1259bfd897dda7 | 2021-09-22 | View Spectrum |
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NMR | |
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External Links |
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ChemSpider ID | 29707 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 32033 |
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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 | HMDB31470 |
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CRC / DFC (Dictionary of Food Compounds) ID | DBC03-Y:DBC03-Y |
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EAFUS ID | 1042 |
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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 | rw1008161 |
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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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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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meaty |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| beefy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| sulfurous |
- 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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