| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation date | 2010-04-08 22:14:49 UTC |
|---|
| Update date | 2015-07-21 06:42:49 UTC |
|---|
| Primary ID | FDB020142 |
|---|
| Secondary Accession Numbers | Not Available |
|---|
| Chemical Information |
|---|
| FooDB Name | Ethyl 3-mercaptopropanoic acid |
|---|
| Description | Ethyl 3-mercaptopropanoic acid belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Ethyl 3-mercaptopropanoic acid is a meaty and skunk tasting compound. Based on a literature review very few articles have been published on Ethyl 3-mercaptopropanoic acid. |
|---|
| CAS Number | 5466-06-8 |
|---|
| Structure | |
|---|
| Synonyms | | Synonym | Source |
|---|
| Ethyl 3-mercaptopropanoate | Generator | | ETHYL 3-mercaptopropionATE | HMDB | | Ethyl 3-sulfanylpropanoate | HMDB | | FEMA 3677 | HMDB | | Gabitril | HMDB | | N-(4,4-Di(3-methylthien-2-yl)but-3-enyl)nipecotic acid | HMDB | | Tiagabine | HMDB | | Tiagabine, (S)-isomer | HMDB | | Ethyl 3-sulfanylpropanoic acid | Generator | | Ethyl 3-sulphanylpropanoate | Generator | | Ethyl 3-sulphanylpropanoic acid | Generator | | Ethyl 3-mercaptopropionate | db_source |
|
|---|
| Predicted Properties | |
|---|
| Chemical Formula | C5H10O2S |
|---|
| IUPAC name | ethyl 3-sulfanylpropanoate |
|---|
| InChI Identifier | InChI=1S/C5H10O2S/c1-2-7-5(6)3-4-8/h8H,2-4H2,1H3 |
|---|
| InChI Key | CJQWLNNCQIHKHP-UHFFFAOYSA-N |
|---|
| Isomeric SMILES | CCOC(=O)CCS |
|---|
| Average Molecular Weight | 134.197 |
|---|
| Monoisotopic Molecular Weight | 134.040150254 |
|---|
| Classification |
|---|
| Description | Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organic acids and derivatives |
|---|
| Class | Carboxylic acids and derivatives |
|---|
| Sub Class | Carboxylic acid derivatives |
|---|
| Direct Parent | Carboxylic acid esters |
|---|
| Alternative Parents | |
|---|
| Substituents | - Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Alkylthiol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
|
|---|
| Molecular Framework | Aliphatic acyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Ontology |
|---|
|
| Disposition | Source: Biological location: |
|---|
| Role | Industrial application: Biological role: |
|---|
| Physico-Chemical Properties |
|---|
| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
|---|
| Physical state | Not Available | |
|---|
| Physical Description | Not Available | |
|---|
| Mass Composition | C 44.75%; H 7.51%; O 23.84%; S 23.89% | DFC |
|---|
| Melting Point | Not Available | |
|---|
| Boiling Point | Bp10 75-76° | DFC |
|---|
| Experimental Water Solubility | Not Available | |
|---|
| Experimental logP | Not Available | |
|---|
| Experimental pKa | Not Available | |
|---|
| Isoelectric point | Not Available | |
|---|
| Charge | Not Available | |
|---|
| Optical Rotation | Not Available | |
|---|
| Spectroscopic UV Data | Not Available | |
|---|
| Density | Not Available | |
|---|
| Refractive Index | n20D 1.4570 | DFC |
|---|
|
|---|
| Spectra |
|---|
| Spectra | |
|---|
| EI-MS/GC-MS | | Type | Description | Splash Key | View |
|---|
| Predicted GC-MS | Ethyl 3-mercaptopropanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-01ri-9000000000-cc25ba752087973179c1 | Spectrum | | Predicted GC-MS | Ethyl 3-mercaptopropanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
|---|
| MS/MS | | Type | Description | Splash Key | View |
|---|
| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-4900000000-ba8f0a1abf5b21d09220 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-9300000000-fad721a4629b0edaa1d3 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0bvj-9000000000-c8b8fce24a6a39fc6ff9 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-9400000000-0d293bd0392f9e55664d | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001s-9200000000-04ddea1b2dc563f19f04 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-9000000000-b95e97f1c01700c7319a | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-052r-9400000000-991bb1bcf891030ea4ba | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-08mr-9000000000-7e4c3cc4dfe28c6a09e8 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-9000000000-0cbd416144e663f12f6f | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001r-9200000000-d2012e02c37cb2858e9a | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-9000000000-3cb5d4977cc0850d70da | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a59-9000000000-0367ba1e07f258475c80 | 2021-09-25 | View Spectrum |
|
|---|
| NMR | Not Available |
|---|
| External Links |
|---|
| ChemSpider ID | 20324 |
|---|
| ChEMBL ID | CHEMBL3234723 |
|---|
| KEGG Compound ID | Not Available |
|---|
| Pubchem Compound ID | 21625 |
|---|
| Pubchem Substance ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| Phenol-Explorer ID | Not Available |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | HMDB40410 |
|---|
| CRC / DFC (Dictionary of Food Compounds) ID | DCH64-X:MKV92-V |
|---|
| EAFUS ID | 1251 |
|---|
| Dr. Duke ID | Not Available |
|---|
| BIGG ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| HET ID | Not Available |
|---|
| Food Biomarker Ontology | Not Available |
|---|
| VMH ID | Not Available |
|---|
| Flavornet ID | Not Available |
|---|
| GoodScent ID | rw1037391 |
|---|
| SuperScent ID | Not Available |
|---|
| Wikipedia ID | Not Available |
|---|
| Phenol-Explorer Metabolite ID | Not Available |
|---|
| Duplicate IDS | Not Available |
|---|
| Old DFC IDS | Not Available |
|---|
| Associated Foods |
|---|
| Food | Content Range | Average | Reference |
|---|
| Food | | | Reference |
|---|
|
| Biological Effects and Interactions |
|---|
| Health Effects / Bioactivities | Not Available |
|---|
| Enzymes | Not Available |
|---|
| Pathways | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Biosynthesis | Not Available |
|---|
| Organoleptic Properties |
|---|
| Flavours | | Flavor | Citations |
|---|
| skunk |
- 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.
|
|
|---|
| Files |
|---|
| MSDS | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| General Reference | Not Available |
|---|
| Content Reference | |
|---|
