| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation date | 2010-04-08 22:04:46 UTC |
|---|
| Update date | 2020-02-24 19:10:17 UTC |
|---|
| Primary ID | FDB000929 |
|---|
| Secondary Accession Numbers | Not Available |
|---|
| Chemical Information |
|---|
| FooDB Name | 2-Ethyl-5-methylthiophene |
|---|
| Description | 2-Ethyl-5-methylthiophene, also known as cefadroxil or 4-hydroxycephalexin, belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions. Based on a literature review very few articles have been published on 2-Ethyl-5-methylthiophene. |
|---|
| CAS Number | 40323-88-4 |
|---|
| Structure | |
|---|
| Synonyms | | Synonym | Source |
|---|
| 4-Hydroxycephalexin | MeSH | | BL S 578 | MeSH | | Duricef | MeSH | | 4 Hydroxycephalexin | MeSH | | BL-S 578 | MeSH | | BL-S578 | MeSH | | BLS 578 | MeSH | | Cefadroxil | MeSH | | Cephadroxyl | MeSH | | Ultracef | MeSH | | Cefadroxil anhydrous | MeSH | | Cefadroxil monohydrate | MeSH | | BL S578 | MeSH | | Bidocef | MeSH | | 2-Ethyl-5-methyl-thiophene | HMDB | | 2-Methyl-5-ethyl-thiophene | HMDB | | Thiophene, 2-ethyl-5-methyl- | biospider |
|
|---|
| Predicted Properties | |
|---|
| Chemical Formula | C7H10S |
|---|
| IUPAC name | 2-ethyl-5-methylthiophene |
|---|
| InChI Identifier | InChI=1S/C7H10S/c1-3-7-5-4-6(2)8-7/h4-5H,3H2,1-2H3 |
|---|
| InChI Key | VOIVNYVBGCJFRW-UHFFFAOYSA-N |
|---|
| Isomeric SMILES | CCC1=CC=C(C)S1 |
|---|
| Average Molecular Weight | 126.219 |
|---|
| Monoisotopic Molecular Weight | 126.05032101 |
|---|
| Classification |
|---|
| Description | Belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organoheterocyclic compounds |
|---|
| Class | Thiophenes |
|---|
| Sub Class | 2,5-disubstituted thiophenes |
|---|
| Direct Parent | 2,5-disubstituted thiophenes |
|---|
| Alternative Parents | |
|---|
| Substituents | - 2,5-disubstituted thiophene
- Heteroaromatic compound
- Hydrocarbon derivative
- Aromatic heteromonocyclic compound
|
|---|
| Molecular Framework | Aromatic heteromonocyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Ontology |
|---|
|
| Disposition | Route of exposure: Biological location: Source: |
|---|
| Physico-Chemical Properties |
|---|
| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
|---|
| Physical state | Not Available | |
|---|
| Physical Description | Not Available | |
|---|
| Mass Composition | C 66.61%; H 7.99%; S 25.40% | DFC |
|---|
| Melting Point | Not Available | |
|---|
| Boiling Point | Bp22 153-155° | 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 | d204 0.97 | DFC |
|---|
| Refractive Index | n20D 1.5073 | DFC |
|---|
|
|---|
| Spectra |
|---|
| Spectra | |
|---|
| EI-MS/GC-MS | | Type | Description | Splash Key | View |
|---|
| Predicted GC-MS | 2-Ethyl-5-methylthiophene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-01t9-5900000000-7901b393cd77af5763d9 | Spectrum | | Predicted GC-MS | 2-Ethyl-5-methylthiophene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | 2-Ethyl-5-methylthiophene, 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 | splash10-004i-1900000000-4a96c1063a09639de1f7 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-5900000000-8fe0a105abe286691b22 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uxs-9100000000-d25f7e781af3ce4bbf90 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-7900000000-03285e3f3b848d017aee | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-6900000000-c07ac4be9e1174574f54 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00lr-9000000000-65b0f9b80abea4bfd70b | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-4900000000-cde7b53923e9bb7428b4 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004j-9600000000-d353a815e66498accd1d | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0lxt-9000000000-2b74667522cd3aba944c | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-2900000000-5e3c82f744a5c48a810c | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-056s-9500000000-8b4902279fee399c0ef9 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-48d4be46ca6ab6bc7d01 | 2021-09-23 | View Spectrum |
|
|---|
| NMR | Not Available |
|---|
| External Links |
|---|
| ChemSpider ID | 454439 |
|---|
| ChEMBL ID | Not Available |
|---|
| KEGG Compound ID | Not Available |
|---|
| Pubchem Compound ID | 520990 |
|---|
| Pubchem Substance ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| Phenol-Explorer ID | Not Available |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | HMDB29733 |
|---|
| CRC / DFC (Dictionary of Food Compounds) ID | BMX66-X:BMX66-X |
|---|
| EAFUS ID | Not Available |
|---|
| 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 | Not Available |
|---|
| 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 | Not Available |
|---|
| Files |
|---|
| MSDS | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| General Reference | Not Available |
|---|
| Content Reference | |
|---|
