| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:08:00 UTC |
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| Update date | 2015-07-20 22:20:28 UTC |
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| Primary ID | FDB008277 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 1,3-Propanedithiol |
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| Description | 1,3-Propanedithiol, also known as 1,3-dimercaptopropane or trimethylenedithiol, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. 1,3-Propanedithiol is a meaty and sulfurous tasting compound. Based on a literature review a significant number of articles have been published on 1,3-Propanedithiol. |
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| CAS Number | 109-80-8 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 1,3-Dimercaptopropane | ChEBI | | 1,3-Propanedimercaptan | ChEBI | | Dithiotrimethyleneglycol | ChEBI | | Trimethylene dimercaptan | ChEBI | | Trimethylenedithioglycol | ChEBI | | Trimethylenedithiol | ChEBI | | FEMA 3588 | HMDB | | Propane-1,3-dithiol | HMDB | | 1,3-PROPANEDITHIOL | ChEBI |
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| Predicted Properties | |
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| Chemical Formula | C3H8S2 |
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| IUPAC name | propane-1,3-dithiol |
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| InChI Identifier | InChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2 |
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| InChI Key | ZJLMKPKYJBQJNH-UHFFFAOYSA-N |
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| Isomeric SMILES | SCCCS |
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| Average Molecular Weight | 108.226 |
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| Monoisotopic Molecular Weight | 108.006741636 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. |
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| Kingdom | Organic compounds |
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| Super Class | Organosulfur compounds |
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| Class | Thiols |
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| Sub Class | Alkylthiols |
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| Direct Parent | Alkylthiols |
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| Alternative Parents | |
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| Substituents | - Alkylthiol
- Hydrocarbon derivative
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Disposition | 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 | Liquid | |
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| Physical Description | Not Available | |
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| Mass Composition | C 33.29%; H 7.45%; S 59.26% | DFC |
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| Melting Point | -79 oC | |
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| Boiling Point | Bp60 94° | 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 | d20 1.08 | DFC |
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| Refractive Index | n20D 1.5405 | DFC |
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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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| GC-MS | 1,3-Propanedithiol, non-derivatized, GC-MS Spectrum | splash10-0abd-9200000000-6a18983666e306b5d1d7 | Spectrum | | GC-MS | 1,3-Propanedithiol, non-derivatized, GC-MS Spectrum | splash10-0abd-9200000000-6a18983666e306b5d1d7 | Spectrum | | Predicted GC-MS | 1,3-Propanedithiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a6s-9200000000-e52211d6803d9ec24552 | Spectrum | | Predicted GC-MS | 1,3-Propanedithiol, 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 | splash10-0a4i-2900000000-76d96c8e56e4f4106a94 | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-5900000000-c48a799d17d2b0f678e8 | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-002f-9000000000-41d10c1fc8548da55ff1 | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-3900000000-dc78cdd6283d5274b47b | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-3900000000-a925516e41dac7002af6 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-9000000000-2107d7824cbfcb7dbebb | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-3900000000-d3d0f815c6f657082b01 | 2021-09-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-9100000000-44b781c10730f1995f76 | 2021-09-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-002g-9000000000-807f874af87e724e49c7 | 2021-09-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0900000000-9f97ff275589e44d8d21 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0zfr-0900000000-de47768116b24e655008 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-053r-9500000000-a43203278cdac34643ba | 2021-09-25 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 13848090 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 8013 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | 44864 |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB31632 |
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| CRC / DFC (Dictionary of Food Compounds) ID | DFN99-K:DFN99-K |
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| EAFUS ID | 3169 |
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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 | PDT |
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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 | rw1036951 |
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| SuperScent ID | Not Available |
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| Wikipedia ID | 1,3-Propanedithiol |
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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.
| | 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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