Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:46 UTC |
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Update date | 2015-07-20 21:54:30 UTC |
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Primary ID | FDB003374 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 4-(Methylthio)-2-butanone |
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Description | 4-(Methylthio)-2-butanone belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. 4-(Methylthio)-2-butanone is a sweet, earthy, and fruit tasting compound. Based on a literature review very few articles have been published on 4-(Methylthio)-2-butanone. |
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CAS Number | 34047-39-7 |
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Structure | |
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Synonyms | Synonym | Source |
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4-(methylthio)-2-Butanone, 8ci | HMDB | 4-(methylthio)Butan-2-one | HMDB | 4-methylthio-2-Butanone | HMDB | FEMA 3375 | HMDB | 4-(Methylsulphanyl)butan-2-one | Generator | 2-Butanone, 4-(methylthio)- | biospider | 4-(Methylthio)-2-butanone, 8CI | db_source | 4-(Methylthio)butan-2-one | biospider | 4-Methylthio-2-butanone | biospider |
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Predicted Properties | |
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Chemical Formula | C5H10OS |
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IUPAC name | 4-(methylsulfanyl)butan-2-one |
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InChI Identifier | InChI=1S/C5H10OS/c1-5(6)3-4-7-2/h3-4H2,1-2H3 |
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InChI Key | DRGHCRKOWMAZAO-UHFFFAOYSA-N |
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Isomeric SMILES | CSCCC(C)=O |
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Average Molecular Weight | 118.197 |
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Monoisotopic Molecular Weight | 118.045235632 |
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Classification |
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Description | Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Ketones |
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Alternative Parents | |
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Substituents | - Ketone
- Dialkylthioether
- Sulfenyl compound
- Thioether
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Aliphatic acyclic compound
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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 | Source: Biological location: |
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Role | Industrial application: |
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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 50.81%; H 8.53%; O 13.54%; S 27.13% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp16 72-73° | DFC |
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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 | n25D 1.4772 | DFC |
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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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Predicted GC-MS | 4-(Methylthio)-2-butanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9100000000-3ad64d0e787d879ae880 | Spectrum | Predicted GC-MS | 4-(Methylthio)-2-butanone, 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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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0gb9-1900000000-671adb9e848b9dbcd1be | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0uxr-6900000000-a14561617da80a592748 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0zfr-9100000000-e7fd7d96005979220cbf | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014j-9700000000-832bdf56a362df604333 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9100000000-1d5acd0a7e9bc05360b7 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-9000000000-c96d0f478fbb7d63a11d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-9300000000-3865fbf1179f20c962e9 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01ox-9000000000-088fc1f621ae5ab61d91 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03dl-9000000000-ed3daf759d4f6511dfd9 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9400000000-30dca07fa10e11e52c95 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9000000000-e1d92d2a30bee517d754 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-9000000000-e1d92d2a30bee517d754 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 55783 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 61922 |
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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 | HMDB31316 |
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CRC / DFC (Dictionary of Food Compounds) ID | NFT12-P:CWO99-T |
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EAFUS ID | 2522 |
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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 | 34047-39-7 |
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GoodScent ID | rw1036021 |
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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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fruit |
- 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
| sweet |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| sulfurous |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| vegetable |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| potato |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| earthy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| tomato |
- 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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