| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:07:56 UTC |
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| Update date | 2015-07-20 22:18:44 UTC |
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| Primary ID | FDB008122 |
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| Secondary Accession Numbers | |
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| Chemical Information |
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| FooDB Name | Ethyl 2-mercaptopropanoate |
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| Description | Ethyl 2-mercaptopropionate 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). Based on a literature review very few articles have been published on Ethyl 2-mercaptopropionate. |
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| CAS Number | 66707-26-4 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| Ethyl 2-mercaptopropionic acid | Generator | | Diethyl methyl(3-oxocyclohexyl)malonate | HMDB | | Ethyl 2-sulfanylpropanoic acid | Generator | | Ethyl 2-sulphanylpropanoate | Generator | | Ethyl 2-sulphanylpropanoic acid | Generator | | Ethyl 2-mercaptopropanoic acid | Generator | | Ethyl (±)-2-mercaptopropanoate | manual | | Ethyl 2-mercaptopropanoate | manual | | Ethyl 2-mercaptopropionate | biospider | | FEMA 3279 | db_source |
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| Predicted Properties | |
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| Chemical Formula | C5H10O2S |
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| IUPAC name | ethyl 2-sulfanylpropanoate |
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| InChI Identifier | InChI=1S/C5H10O2S/c1-3-7-5(6)4(2)8/h4,8H,3H2,1-2H3 |
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| InChI Key | LXXNWCFBZHKFPT-UHFFFAOYSA-N |
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| Isomeric SMILES | CCOC(=O)C(C)S |
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| Average Molecular Weight | 134.197 |
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| Monoisotopic Molecular Weight | 134.040150254 |
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| Classification |
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| 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). |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Carboxylic acid derivatives |
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| Direct Parent | Carboxylic acid esters |
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| Alternative Parents | |
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| 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
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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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| Ontology | No ontology term |
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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 44.75%; H 7.51%; O 23.84%; S 23.89% | 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 | Ethyl 2R-mercaptopropanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03g0-9100000000-bec006cdcb5b2db141c6 | Spectrum | | Predicted GC-MS | Ethyl 2R-mercaptopropanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Ethyl 2R-mercaptopropanoate, 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 | splash10-000i-3900000000-a89b6d4c4ca717795a35 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-9300000000-567340df9836d09b8ce5 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4r-9000000000-6ad93d5ee8aba398445d | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001s-9500000000-934f3a27130435cb2d25 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000b-9200000000-4afa2be15ae1c98eb373 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05a9-9100000000-a76f0fdf78f4d4f48cf1 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-06ri-9500000000-4738867d02ec6ef7ee76 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-9100000000-69c86fd3f4c99c2c4ce9 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-9000000000-801472196f1de52b744e | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0ab9-6900000000-af83178ea8e416957e8b | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-9100000000-8646fc9db42c3a4b41aa | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a59-9000000000-11fef718c2af971e7942 | 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 | Not Available |
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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 | DCH51-R:DCH60-T |
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| EAFUS ID | Not Available |
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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 | Not Available |
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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 | Not Available |
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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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