| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:15:43 UTC |
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| Update date | 2018-05-29 01:51:24 UTC |
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| Primary ID | FDB021462 |
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| Secondary Accession Numbers | |
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| Chemical Information |
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| FooDB Name | 1,2-Butanedithiol |
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| Description | 1,2-Butanedithiol belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. 1,2-Butanedithiol is a meat, roasted, and sulfur tasting compound. Based on a literature review very few articles have been published on 1,2-Butanedithiol. |
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| CAS Number | 16128-68-0 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 1,2-Dimercaptobutane | HMDB | | 1,2-Dithiolbutane | HMDB | | 1-Ethyl-1,2-ethanedithiol | HMDB | | FEMA 3528 | HMDB |
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| Predicted Properties | |
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| Chemical Formula | C4H10S2 |
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| IUPAC name | butane-1,2-dithiol |
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| InChI Identifier | InChI=1S/C4H10S2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3 |
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| InChI Key | LFTMJBWNOFFSRW-UHFFFAOYSA-N |
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| Isomeric SMILES | CCC(S)CS |
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| Average Molecular Weight | 122.24 |
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| Monoisotopic Molecular Weight | 122.02239267 |
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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 | 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 | | 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 39.30%; H 8.24%; S 52.46% | 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 | 1,2-Butanedithiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0553-9000000000-f5cc7deeb59abc3975df | Spectrum | | Predicted GC-MS | 1,2-Butanedithiol, 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 | splash10-00dr-8900000000-0f12797b42cf4087e7d5 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00dr-9700000000-2c63392d9080dc4d8f59 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-07d321f29aa1171a59ca | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00ei-9300000000-9143def3224ea339b11b | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0080-9200000000-e431cebd947dafbadc41 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001l-9000000000-71ff6d736dfb5251c69b | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0079-9300000000-eba7e0bc4365bcfb56ba | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9000000000-a2690bb536e5497971e0 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-ff2ad8adca66259789a8 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0900000000-c6c90ee53e3ecbfbad51 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00xr-9600000000-91603aded7b20cff0a94 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-9100000000-431485c89d4e08b111fa | 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 | 61829 |
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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 | Not Available |
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| CRC / DFC (Dictionary of Food Compounds) ID | NXN87-H:NXN87-H |
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| EAFUS ID | 378 |
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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 | rw1036711 |
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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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| sulfur |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| | roasted |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| | meat |
- 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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