| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:11:13 UTC |
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| Update date | 2018-05-28 19:22:49 UTC |
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| Primary ID | FDB014337 |
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| Secondary Accession Numbers | |
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| Chemical Information |
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| FooDB Name | (±)-2-Methyl-1-butanethiol |
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| Description | 2-Methyl-1-butanethiol, also known as 1-mercapto-2-methylbutane or 2-methylbutyl mercaptan, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. Based on a literature review a significant number of articles have been published on 2-Methyl-1-butanethiol. |
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| CAS Number | 1878-18-8 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 1-Mercapto-2-methylbutane | HMDB | | 2-Methylbutyl mercaptan | HMDB | | FEMA 3303 | HMDB |
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| Predicted Properties | |
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| Chemical Formula | C5H12S |
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| IUPAC name | 2-methylbutane-1-thiol |
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| InChI Identifier | InChI=1S/C5H12S/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3 |
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| InChI Key | WGQKBCSACFQGQY-UHFFFAOYSA-N |
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| Isomeric SMILES | CCC(C)CS |
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| Average Molecular Weight | 104.214 |
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| Monoisotopic Molecular Weight | 104.065971074 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. |
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| Kingdom | Organic compounds |
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| Super Class | Organosulfur compounds |
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| Class | Thiols |
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| Sub Class | Alkylthiols |
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| Direct Parent | Alkylthiols |
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| Alternative Parents | |
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| Substituents | - Alkylthiol
- Hydrocarbon derivative
- 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 | Biological location: Source: |
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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 57.63%; H 11.61%; S 30.77% | DFC |
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| Melting Point | Not Available | |
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| Boiling Point | Bp 119.1° | 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 | d204 0.85 | DFC |
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| Refractive Index | n20D 1.4477 | 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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| GC-MS | 2-Methyl-1-butanethiol, non-derivatized, GC-MS Spectrum | splash10-0a6u-9000000000-4003a7b64aa50746bc0b | Spectrum | | GC-MS | 2-Methyl-1-butanethiol, non-derivatized, GC-MS Spectrum | splash10-0a6u-9000000000-4003a7b64aa50746bc0b | Spectrum | | Predicted GC-MS | 2-Methyl-1-butanethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-004i-9000000000-3d5107c2e8788ae78e75 | Spectrum | | Predicted GC-MS | 2-Methyl-1-butanethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | 2-Methyl-1-butanethiol, 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 | splash10-0a4i-3900000000-db655c68fc9fdbc7b316 | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ab9-6900000000-dd29d7b611770372c0c4 | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ab9-9000000000-f885abf6324c955ef492 | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-1900000000-eb0a5dc840a48094b8ef | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-2900000000-d47f6a9252671b8e91eb | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-9000000000-9ac4a706ea29d7c2f83b | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0900000000-0a4d8d3d934a27cd2d10 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-1900000000-ba6927e7bfa906cbd7aa | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-9000000000-942ac689538269d6ca7b | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-9100000000-5a91921e071ae4d8f190 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05fr-9000000000-3c1ee04baed5dcee2dff | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-e33f687238456de144b4 | 2021-09-22 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 15090 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 15877 |
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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 | HMDB35418 |
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| CRC / DFC (Dictionary of Food Compounds) ID | JNV20-M:JPR56-V |
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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 | Not Available |
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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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