Record Information |
---|
Version | 1.0 |
---|
Creation date | 2010-04-08 22:12:44 UTC |
---|
Update date | 2015-07-20 23:34:05 UTC |
---|
Primary ID | FDB016930 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate |
---|
Description | S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate, also known as 2-methyl-3-(thioacetoxy)-4,5-dihydrofuran or 2-methyl-4,5-dihydro-3-furanthiol acetate, belongs to the class of organic compounds known as dihydrofurans. Dihydrofurans are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond. S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate is a sulfury tasting compound. Based on a literature review very few articles have been published on S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate. |
---|
CAS Number | 26486-14-6 |
---|
Structure | |
---|
Synonyms | |
---|
Predicted Properties | |
---|
Chemical Formula | C7H10O2S |
---|
IUPAC name | 1-[(2-methyl-4,5-dihydrofuran-3-yl)sulfanyl]ethan-1-one |
---|
InChI Identifier | InChI=1S/C7H10O2S/c1-5-7(3-4-9-5)10-6(2)8/h3-4H2,1-2H3 |
---|
InChI Key | YDYAMYYOQBGPRX-UHFFFAOYSA-N |
---|
Isomeric SMILES | CC(=O)SC1=C(C)OCC1 |
---|
Average Molecular Weight | 158.218 |
---|
Monoisotopic Molecular Weight | 158.040150254 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as dihydrofurans. Dihydrofurans are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Dihydrofurans |
---|
Sub Class | Not Available |
---|
Direct Parent | Dihydrofurans |
---|
Alternative Parents | |
---|
Substituents | - Dihydrofuran
- Carbothioic s-ester
- Thiocarboxylic acid ester
- Oxacycle
- Sulfenyl compound
- Thiocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Carbonyl group
- Aliphatic heteromonocyclic compound
|
---|
Molecular Framework | Aliphatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
|
Disposition | Source: Biological location: |
---|
Role | Industrial application: Biological role: |
---|
Physico-Chemical Properties |
---|
Physico-Chemical Properties - Experimental | |
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Type | Description | Splash Key | View |
---|
Predicted GC-MS | S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00kf-9400000000-7abb21deca903158577a | Spectrum | Predicted GC-MS | S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate, 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 | splash10-066r-2900000000-afde3190cbc0e1232f70 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0aou-3900000000-8141351d990508cb0051 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ab9-9000000000-151368e2442d0679f4bb | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-1900000000-f10015ecf5b885fb820f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-4900000000-0fcc52038de8c8a5ce3a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-006x-9200000000-195f865644fd3f395645 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0aou-3900000000-30cb399810f29ba5c4fb | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014l-9600000000-cbc11b0384bdadeeeaa1 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-006x-9200000000-b527bb54740c43942043 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00ec-9000000000-1481aa1d0b29c4af4e50 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01bc-9600000000-5381adc194bf41f7a870 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00xr-9200000000-b50e8ccb0e2fd8d62216 | 2021-09-24 | View Spectrum |
|
---|
NMR | Not Available |
---|
External Links |
---|
ChemSpider ID | 20127092 |
---|
ChEMBL ID | Not Available |
---|
KEGG Compound ID | Not Available |
---|
Pubchem Compound ID | 20831821 |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB37786 |
---|
CRC / DFC (Dictionary of Food Compounds) ID | MQD97-E:KVF22-B |
---|
EAFUS ID | 2516 |
---|
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 | rw1037191 |
---|
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 |
---|
|
Biological Effects and Interactions |
---|
Health Effects / Bioactivities | Not Available |
---|
Enzymes | Not Available |
---|
Pathways | Not Available |
---|
Metabolism | Not Available |
---|
Biosynthesis | Not Available |
---|
Organoleptic Properties |
---|
Flavours | |
---|
Files |
---|
MSDS | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
General Reference | Not Available |
---|
Content Reference | |
---|