Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:12:43 UTC |
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Update date | 2019-11-27 17:32:21 UTC |
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Primary ID | FDB016905 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 3-Acetylmercaptohexyl acetate |
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Description | S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate, also known as 3-acetylmercaptohexyl acetate or fema 3816, 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-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate is an extremely weak basic (essentially neutral) compound (based on its pKa). S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate is a sweet, buchu, and catty tasting compound. S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate has been detected, but not quantified in, fruits. This could make S-[1-[2-(acetyloxy)ethyl]butyl] ethanethioate a potential biomarker for the consumption of these foods. |
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CAS Number | 136954-25-1 |
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Structure | |
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Synonyms | Synonym | Source |
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S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioic acid | Generator | 3-Acetylmercaptohexyl acetate | HMDB | FEMA 3816 | HMDB | 3-(Acetylsulfanyl)hexyl acetic acid | Generator | 3-(Acetylsulphanyl)hexyl acetate | Generator | 3-(Acetylsulphanyl)hexyl acetic acid | Generator | S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate | db_source |
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Predicted Properties | |
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Chemical Formula | C10H18O3S |
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IUPAC name | 3-(acetylsulfanyl)hexyl acetate |
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InChI Identifier | InChI=1S/C10H18O3S/c1-4-5-10(14-9(3)12)6-7-13-8(2)11/h10H,4-7H2,1-3H3 |
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InChI Key | GSJSVAFGVJLTNQ-UHFFFAOYSA-N |
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Isomeric SMILES | CCCC(CCOC(C)=O)SC(C)=O |
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Average Molecular Weight | 218.313 |
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Monoisotopic Molecular Weight | 218.097665132 |
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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 | Not Available |
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Substituents | Not Available |
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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 | Route of exposure: Biological location: Source: |
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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 55.02%; H 8.31%; O 21.99%; S 14.69% | 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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External Links |
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ChemSpider ID | 2015739 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 2733977 |
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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 | HMDB37764 |
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CRC / DFC (Dictionary of Food Compounds) ID | MDL85-A:KTY58-T |
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EAFUS ID | 42 |
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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 | rw1545851 |
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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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sulfury |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| metallic |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| buchu |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| catty |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| sweet |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| fruity |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| tropical |
- 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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