| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:12:30 UTC |
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| Update date | 2015-07-20 23:30:42 UTC |
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| Primary ID | FDB016539 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 4-(Methylthio)butanal |
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| Description | 4-(Methylthio)butanal belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. 4-(Methylthio)butanal is a cabbage and garlic tasting compound. Based on a literature review very few articles have been published on 4-(Methylthio)butanal. |
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| CAS Number | 42919-64-2 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 4-(methylthio)-Butanal | HMDB | | 4-(methylthio)Butyraldehyde | HMDB | | FEMA 3414 | HMDB | | gamma-(methylmercapto)Butyraldehyde | HMDB | | gamma-(methylthio)Butyraldehyde | HMDB | | 4-(Methylsulphanyl)butanal | Generator | | 4-(Methylthio)butanal | db_source | | 4-(Methylthio)butyraldehyde | biospider | | Butanal, 4-(methylthio)- | biospider | | Gamma-(methylmercapto)butyraldehyde | biospider | | Gamma-(methylthio)butyraldehyde | biospider |
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| Predicted Properties | |
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| Chemical Formula | C5H10OS |
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| IUPAC name | 4-(methylsulfanyl)butanal |
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| InChI Identifier | InChI=1S/C5H10OS/c1-7-5-3-2-4-6/h4H,2-3,5H2,1H3 |
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| InChI Key | RZBUXNXJKZHGLL-UHFFFAOYSA-N |
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| Isomeric SMILES | CSCCCC=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 alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. |
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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 | Alpha-hydrogen aldehydes |
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| Alternative Parents | |
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| Substituents | - Alpha-hydrogen aldehyde
- 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: Biological role: |
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| Physico-Chemical Properties |
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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 | Bp22 76-78° | 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 | 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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| Predicted GC-MS | 4-(Methylthio)butanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-01xw-9000000000-bed0f6af252e05451fe9 | Spectrum | | Predicted GC-MS | 4-(Methylthio)butanal, 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 | splash10-014i-2900000000-ad9eed4ca1d10e3b7539 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0gk9-9500000000-b0fd4cdfac6a5b2daa23 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a6u-9000000000-abad5f8e6a5e19845cf1 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014j-9700000000-212f7efdd750d23754bd | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9100000000-1c2cc131ec8e41bcbee9 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-9000000000-c9c3268617841bbc928c | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00kb-9800000000-ad0daf6d6d56ffce38a9 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9000000000-e1d92d2a30bee517d754 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-9000000000-e1d92d2a30bee517d754 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-9400000000-d774a1b813cbd8d902c1 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01ox-9000000000-f70fa6606364389f8ce2 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03dm-9000000000-8207c8bbe713d8fc904a | 2021-09-23 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 55848 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 62000 |
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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 | HMDB37474 |
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| CRC / DFC (Dictionary of Food Compounds) ID | KQM02-V:KRM45-R |
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| EAFUS ID | 374 |
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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 | rw1036111 |
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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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| cabbage |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| | garlic |
- 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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