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 | 2019-11-26 02:59:07 UTC |
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Primary ID | FDB003381 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 1-Butanethiol |
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Description | 1-Butanethiol belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. 1-Butanethiol is a coffee, egg, and garlic tasting compound. 1-Butanethiol has been detected, but not quantified in, milk and milk products and potatos (Solanum tuberosum). This could make 1-butanethiol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1-Butanethiol. |
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CAS Number | 109-79-5 |
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Structure | |
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Synonyms | Synonym | Source |
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1-Butyl mercaptan | HMDB | 1-Butylthiol | HMDB | 1-Mercaptobutane | HMDB | Bear skunk | HMDB | Butane-1-thiol | HMDB | Butanethiol | HMDB, MeSH | Butyl mercaptan | HMDB | Butyl thioalcohol | HMDB | Butylthiol | HMDB | FEMA 3478 | HMDB | Mercaptan C4 | HMDB | N-Butanethiol | HMDB | N-Butyl mercaptan | HMDB, MeSH | N-Butyl mercaptan, 1,2-(14)C,2-(35) S-labeled CPD | HMDB, MeSH | N-Butyl mercaptan, 14C,1-(35)S-labeled CPD | HMDB, MeSH | N-Butyl mercaptan, 2-(14)C,2-(35)S-labeled CPD | HMDB, MeSH | N-Butyl mercaptan, ag(+1) salt | HMDB, MeSH | N-Butyl mercaptan, copper (+1) salt | HMDB, MeSH | N-Butyl mercaptan, geranium (+2) salt | HMDB, MeSH | N-Butyl mercaptan, lead (+2) salt | HMDB, MeSH | N-Butyl mercaptan, lithium salt | HMDB, MeSH | N-Butyl mercaptan, molybdenum (+3) salt | HMDB, MeSH | N-Butyl mercaptan, potassium salt | HMDB, MeSH | N-Butyl mercaptan, silver (+2) salt | HMDB, MeSH | N-Butyl mercaptan, sodium salt | HMDB, MeSH | N-Butyl mercaptan, tin (+2) salt | HMDB, MeSH | N-Butyl thioalcohol | HMDB | N-Butylmercaptan | HMDB | N-Butylthiol | HMDB | N-C4H9SH | HMDB | Normal butyl thioalcohol | HMDB | Thiobutyl alcohol | HMDB | 1-butylthiol | biospider | butane-1-thiol | biospider | N-butanethiol | biospider | N-butyl mercaptan | biospider | n-butyl mercaptan, 1,2-(14)C,2-(35) S-labeled cpd | biospider | n-butyl mercaptan, 14C,1-(35)S-labeled cpd | biospider | n-butyl mercaptan, 2-(14)C,2-(35)s-labeled cpd | biospider | n-butyl mercaptan, Ag(+1) salt | biospider | n-butyl mercaptan, copper (+1) salt | biospider | n-butyl mercaptan, geranium (+2) salt | biospider | n-butyl mercaptan, lead (+2) salt | biospider | N-butyl mercaptan, lithium salt | biospider | n-butyl mercaptan, molybdenum (+3) salt | biospider | N-butyl mercaptan, potassium salt | biospider | n-butyl mercaptan, silver (+2) salt | biospider | N-butyl mercaptan, sodium salt | biospider | n-butyl mercaptan, tin (+2) salt | biospider | N-butyl thioalcohol | biospider | N-butylmercaptan | biospider | N-butylthiol | biospider | n-C4H9SH | biospider |
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Predicted Properties | |
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Chemical Formula | C4H10S |
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IUPAC name | butane-1-thiol |
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InChI Identifier | InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3 |
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InChI Key | WQAQPCDUOCURKW-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCS |
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Average Molecular Weight | 90.187 |
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Monoisotopic Molecular Weight | 90.05032101 |
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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 | Route of exposure: 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 53.27%; H 11.18%; S 35.55% | DFC |
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Melting Point | Fp -119° | DFC |
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Boiling Point | Bp 98-100° | DFC |
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Experimental Water Solubility | 0.597 mg/mL at 20 oC | RIDDICK,JA et al. (1986) |
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Experimental logP | 2.28 | HANSCH,C ET AL. (1995) |
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Experimental pKa | 10.8 | |
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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 | d254 0.84 | DFC |
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Refractive Index | n25D 1.4403 | 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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EI-MS | Mass Spectrum (Electron Ionization) | splash10-054o-9000000000-82c51a7b87bcecf17695 | 2015-03-01 | View Spectrum | GC-MS | 1-Butanethiol, non-derivatized, GC-MS Spectrum | splash10-054o-9000000000-a6dc170a091918ad8ebd | Spectrum | GC-MS | 1-Butanethiol, non-derivatized, GC-MS Spectrum | splash10-054o-9000000000-a6dc170a091918ad8ebd | Spectrum | Predicted GC-MS | 1-Butanethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-056u-9000000000-38925ee4986be533057a | Spectrum | Predicted GC-MS | 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 | splash10-0006-9000000000-2c8931195c68fecc8111 | 2016-06-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052f-9000000000-8dd6c489c186d5933822 | 2016-06-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9000000000-80366c7db7d0b5b47c95 | 2016-06-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-9000000000-d17a59485a19101bb39a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-9000000000-74dda8912841aec47b87 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-9000000000-531ef776f2658efbb595 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-9000000000-c15245c3ae5818f2f713 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-9000000000-b0336cfaef3fe02ff577 | 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 | splash10-052f-9000000000-5674c9f66c1431240aae | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9000000000-9dad4faebaa201504e70 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0005-9000000000-a78a12fe80d1c82aa4d4 | 2021-09-22 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum |
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External Links |
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ChemSpider ID | 7721 |
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ChEMBL ID | CHEMBL3188256 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 8012 |
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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 | HMDB31322 |
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CRC / DFC (Dictionary of Food Compounds) ID | CXC15-Q:CXC15-Q |
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EAFUS ID | 380 |
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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 | rw1007541 |
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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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sulfury |
- 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.
| onion |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| egg |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| coffee |
- 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 | show |
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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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