Record Information |
---|
Version | 1.0 |
---|
Creation date | 2010-04-08 22:13:39 UTC |
---|
Update date | 2019-11-26 03:16:03 UTC |
---|
Primary ID | FDB018353 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | Ethyl methyl trisulfide |
---|
Description | Ethyl methyl trisulfide belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl). Ethyl methyl trisulfide is a garlic, green, and onion tasting compound. Ethyl methyl trisulfide has been detected, but not quantified in, several different foods, such as robusta coffees (Coffea canephora), red onion, coffee and coffee products, garden onion (var.), and arabica coffees (Coffea arabica). This could make ethyl methyl trisulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ethyl methyl trisulfide. |
---|
CAS Number | 31499-71-5 |
---|
Structure | |
---|
Synonyms | Synonym | Source |
---|
Ethyl methyl trisulphide | Generator | 2,3,4-Trithiahexane | HMDB | Dimethyl trisulfide | HMDB | FEMA 3861 | HMDB | Methyl ethyl trisulfide | HMDB | Methyl ethyl trisulphide | HMDB | Trisulfide, ethyl methyl | HMDB | 1-Ethyl-3-methyltrisulphane | Generator |
|
---|
Predicted Properties | |
---|
Chemical Formula | C3H8S3 |
---|
IUPAC name | 1-ethyl-3-methyltrisulfane |
---|
InChI Identifier | InChI=1S/C3H8S3/c1-3-5-6-4-2/h3H2,1-2H3 |
---|
InChI Key | XEKUTWIJPKGAQT-UHFFFAOYSA-N |
---|
Isomeric SMILES | CCSSSC |
---|
Average Molecular Weight | 140.291 |
---|
Monoisotopic Molecular Weight | 139.978812326 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl). |
---|
Kingdom | Organic compounds |
---|
Super Class | Organosulfur compounds |
---|
Class | Organic trisulfides |
---|
Sub Class | Not Available |
---|
Direct Parent | Organic trisulfides |
---|
Alternative Parents | |
---|
Substituents | - Organic trisulfide
- Sulfenyl compound
- Hydrocarbon derivative
- Aliphatic acyclic compound
|
---|
Molecular Framework | Aliphatic acyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
|
Disposition | Route of exposure: Source: Biological location: |
---|
Role | Industrial application: Biological role: |
---|
Physico-Chemical Properties - Experimental |
---|
Physico-Chemical Properties - Experimental | Property | Value | Reference |
---|
Physical state | Not Available | |
---|
Physical Description | Not Available | |
---|
Mass Composition | C 25.68%; H 5.75%; S 68.57% | DFC |
---|
Melting Point | Not Available | |
---|
Boiling Point | Not Available | |
---|
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 | Not Available | |
---|
|
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Type | Description | Splash Key | View |
---|
Predicted GC-MS | Ethyl methyl trisulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-01ta-9100000000-d2515ad15a955f421bb5 | Spectrum | Predicted GC-MS | Ethyl methyl trisulfide, 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 | splash10-0006-3900000000-241dd2c20a5758ff15e2 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-9200000000-56c171e356f82ac98ed2 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01r2-9000000000-cbe34d54b14d0ffe2776 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-5900000000-ee7bfbc80d7b22cda084 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0007-9100000000-7d35e11493221dc23675 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9100000000-39773123788a828dd04f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-9200000000-9b4db6424e03296907c2 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0bt9-9000000000-23c0ac7f4300a9d30c2c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0bt9-9000000000-b8dfa9790c3aadeea494 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-9000000000-ede104367da7511ee16d | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01tc-9000000000-bd27de82efc9d2ef865c | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-9000000000-da55216b32fe06b8212a | 2021-09-25 | View Spectrum |
|
---|
NMR | Not Available |
---|
External Links |
---|
ChemSpider ID | 458019 |
---|
ChEMBL ID | Not Available |
---|
KEGG Compound ID | Not Available |
---|
Pubchem Compound ID | 525358 |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB38891 |
---|
CRC / DFC (Dictionary of Food Compounds) ID | LJW03-I:LJW03-I |
---|
EAFUS ID | 2322 |
---|
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 | rw1583041 |
---|
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 |
---|
garlic |
- 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.
|
|
---|
Files |
---|
MSDS | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
General Reference | Not Available |
---|
Content Reference | |
---|