Record Information |
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Version | 1.0 |
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Creation date | 2015-05-07 19:24:42 UTC |
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Update date | 2019-11-26 03:21:47 UTC |
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Primary ID | FDB030512 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | 4-methyl-5-(β-hydroxyethyl)thiazole |
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Description | 5-(2-hydroxyethyl)-4-methylthiazole, also known as 4-methyl-5-thiazolethanol or 4-methyl-5-(β-hydroxyethyl)thiazole, is a member of the class of compounds known as 4,5-disubstituted thiazoles. 4,5-disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 4 and 5 only. 5-(2-hydroxyethyl)-4-methylthiazole is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). 5-(2-hydroxyethyl)-4-methylthiazole is a cooked beef juice, fatty, and sulfur tasting compound and can be found in a number of food items such as nuts, cereals and cereal products, alcoholic beverages, and mushrooms, which makes 5-(2-hydroxyethyl)-4-methylthiazole a potential biomarker for the consumption of these food products. 5-(2-hydroxyethyl)-4-methylthiazole can be found primarily in feces. 5-(2-hydroxyethyl)-4-methylthiazole exists in all living species, ranging from bacteria to humans. |
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CAS Number | 137-00-8 |
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Structure | |
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Synonyms | Synonym | Source |
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Not Available | Not Available |
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Predicted Properties | |
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Chemical Formula | C6H9NOS |
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IUPAC name | 2-(4-methyl-1,3-thiazol-5-yl)ethan-1-ol |
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InChI Identifier | InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3 |
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InChI Key | BKAWJIRCKVUVED-UHFFFAOYSA-N |
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Isomeric SMILES | CC1=C(CCO)SC=N1 |
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Average Molecular Weight | 143.207 |
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Monoisotopic Molecular Weight | 143.040484605 |
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Classification |
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Description | Belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. 4,5-Disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 4 and 5 only. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azoles |
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Sub Class | Thiazoles |
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Direct Parent | 4,5-disubstituted thiazoles |
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Alternative Parents | |
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Substituents | - 4,5-disubstituted 1,3-thiazole
- Heteroaromatic compound
- Azacycle
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Alcohol
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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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 | Not Available | |
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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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GC-MS | 5-(2-Hydroxyethyl)-4-methylthiazole, 1 TMS, GC-MS Spectrum | splash10-0udi-3910000000-2c7da803c60f23e92cb8 | Spectrum | GC-MS | 5-(2-Hydroxyethyl)-4-methylthiazole, non-derivatized, GC-MS Spectrum | splash10-03di-3900000000-373fe84bca11e1b9a8e8 | Spectrum | GC-MS | 5-(2-Hydroxyethyl)-4-methylthiazole, non-derivatized, GC-MS Spectrum | splash10-0udi-3910000000-2c7da803c60f23e92cb8 | Spectrum | GC-MS | 5-(2-Hydroxyethyl)-4-methylthiazole, non-derivatized, GC-MS Spectrum | splash10-0udi-2910000000-917762a1db7938b1744a | Spectrum | Predicted GC-MS | 5-(2-Hydroxyethyl)-4-methylthiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03di-5900000000-a533361156b4169f3662 | Spectrum | Predicted GC-MS | 5-(2-Hydroxyethyl)-4-methylthiazole, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-9320000000-2699a9d0d4585266a9fb | Spectrum | Predicted GC-MS | 5-(2-Hydroxyethyl)-4-methylthiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 5-(2-Hydroxyethyl)-4-methylthiazole, 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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MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-0006-0900000000-752807b0316740b2f094 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-0006-0900000000-78f29564099d057faa39 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-03di-1900000000-eed8b0468f9906ba231c | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-03di-3900000000-f44ad5d4a3225d9b0bcc | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-03di-9700000000-33a95f67a6613491886d | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , positive | splash10-01ox-0900000000-06db10539c8be16d6109 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , positive | splash10-03di-1900000000-0c0977714e57292d99f9 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 35V, Positive | splash10-03dl-0900000000-88e26c627663843f9708 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 30V, Positive | splash10-03di-1900000000-0c0977714e57292d99f9 | 2021-09-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004l-0900000000-77f0167f1adcb7bd13de | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-1900000000-7716ea7b3c8440649464 | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01ta-9500000000-67d0defea9e8825ae1aa | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01ox-1900000000-11ac5d4965cdb773ab47 | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-006w-9600000000-fbed1a518b95bea3510c | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-7872cc957fe09907a8b7 | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004l-0900000000-2e5c326d07e929018d95 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01u3-8900000000-c889afd6f3bb43d37fdb | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-9100000000-b0bb72c5777ad7b7b1a1 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9100000000-b34c758ceec8653ad03f | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00dl-9300000000-70a6aa386fb75b9d9b36 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-bb4dcf1719345df44077 | 2021-09-25 | 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 | Not Available |
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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 | Flavor | Citations |
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sulfur |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
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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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