Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:57 UTC |
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Update date | 2019-11-26 03:06:01 UTC |
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Primary ID | FDB012037 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | S-Propyl thioacetate |
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Description | S-Propyl thioacetate belongs to the class of organic compounds known as thioesters. These are organic compounds containing an ester of thiocarboxylic acid, with the general structure RC(=S)XR' (R=H, alkyl, aryl; R'=alkyl, aryl; X=O,S). S-Propyl thioacetate is a garlic, green, and onion tasting compound. S-Propyl thioacetate has been detected, but not quantified in, garden onions (Allium cepa). This could make S-propyl thioacetate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on S-Propyl thioacetate. |
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CAS Number | 2307-10-0 |
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Structure | |
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Synonyms | Synonym | Source |
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S-Propyl thioacetic acid | Generator | Acetic acid, thio-, S-propyl ester | HMDB | Ethanethioic acid, S-propyl ester | HMDB | FEMA 3385 | HMDB | N-Propyl thio acetate | HMDB | Propyl thioacetate | HMDB | Propyl thiolacetate | HMDB | S-N-Propylthioacetate | HMDB | S-Propyl ethanethioate | HMDB | 1-(Propylsulphanyl)ethan-1-one | Generator | Acetic acid, thio-, s-propyl ester | biospider | Ethanethioic acid, s-propyl ester | biospider | N-propyl thio acetate | biospider | S-n-propylthioacetate | biospider | S-propyl ethanethioate | biospider | S-Propyl thioacetate | db_source |
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Predicted Properties | |
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Chemical Formula | C5H10OS |
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IUPAC name | 1-(propylsulfanyl)ethan-1-one |
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InChI Identifier | InChI=1S/C5H10OS/c1-3-4-7-5(2)6/h3-4H2,1-2H3 |
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InChI Key | SBWFWBJCYMBZEY-UHFFFAOYSA-N |
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Isomeric SMILES | CCCSC(C)=O |
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Average Molecular Weight | 118.197 |
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Monoisotopic Molecular Weight | 118.045235632 |
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Classification |
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Description | Belongs to the class of organic compounds known as thioesters. These are organic compounds containing an ester of thiocarboxylic acid, with the general structure RC(=S)XR' (R=H, alkyl, aryl; R'=alkyl, aryl; X=O,S). |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Thiocarboxylic acids and derivatives |
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Sub Class | Thioesters |
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Direct Parent | Thioesters |
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Alternative Parents | |
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Substituents | - Carbothioic s-ester
- Thiocarboxylic acid ester
- Sulfenyl compound
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Carbonyl group
- 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 - Experimental |
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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 50.81%; H 8.53%; O 13.54%; S 27.13% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp 135-137° | 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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GC-MS | S-Propyl thioacetate, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-9d59c00678babcad2e23 | Spectrum | GC-MS | S-Propyl thioacetate, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-9d59c00678babcad2e23 | Spectrum | Predicted GC-MS | S-Propyl thioacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9000000000-d05aa12e60f710c7d44f | Spectrum | Predicted GC-MS | S-Propyl thioacetate, 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 | splash10-00or-9300000000-6b4063dd34bcd4fddee6 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-002f-9200000000-5d9fbbd135f45b25344d | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-e7db29beffd5c4919db6 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00or-9300000000-4c538868e09296d8d002 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004l-9100000000-bfc7334dce8da6a03b68 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-367ec4db50b4155881ab | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-9200000000-c6b605020e856214b779 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9000000000-39d5e48e101c649e5e6a | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-006x-9000000000-40812c4c5998a161a155 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-9300000000-584fe94f07b7ecbe5e97 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9000000000-55612aff1055f21280f2 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-9000000000-cda5e9110b13a03b3671 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 55234 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 61295 |
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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 | HMDB33856 |
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CRC / DFC (Dictionary of Food Compounds) ID | CTB66-Z:HCS07-D |
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EAFUS ID | 3241 |
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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 | rw1036061 |
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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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sulfurous |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| green |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| onion |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| garlic |
- 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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