Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:42:19 UTC |
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Update Date | 2023-02-21 17:20:22 UTC |
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HMDB ID | HMDB0031322 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1-Butanethiol |
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Description | 1-Butanethiol, also known as 1-butyl mercaptan or 1-butylthiol, 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 potato. Commercially, this is performed using ultraviolet light. It is sometimes placed in the "stink bombs" and "stink perfumes" for pranksters. Butanethiol is a very noxious and caustic chemical compound, and at sufficiently high concentrations, it produces serious health effects in both humans and animals, especially as a result of prolonged exposure. It may cause effects on the thyroid and the nervous system and could cause lowering of consciousness. The scent of butanethiol is so strong that the human nose can easily detect it in the air at concentrations as low as 10 parts per billion. The substance irritates the eyes, the skin, and the respiratory tract. Butanethiol is a thiol of low molecular weight, and it is highly flammable. Butanethiol is used as an industrial solvent, and as an intermediate for cotton defoliants. The threshold level for 1-butanethiol is reported as 1.4 ppb. Butanethiol is chemically classified among the thiols, which are organic compounds with molecular formulas and structural formulas similar to alcohols, except that sulfur-containing sulfhydryl group (-SH) replaces the oxygen-containing hydroxyl group (-OH) in the molecule. Butanethiol is prepared by the free radical catalyzed addition of hydrogen sulfide to 1-butene. Contact with the skin and mucous membranes causes burns, and contact with the eyes can lead to blurred vision or complete blindness. Inhalation may cause weakness, confusion, cough, dizziness, drowsiness, headache, nausea, vomiting, and shortness of breath. |
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Structure | InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3 |
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Synonyms | Value | 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 |
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Chemical Formula | C4H10S |
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Average Molecular Weight | 90.187 |
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Monoisotopic Molecular Weight | 90.05032101 |
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IUPAC Name | butane-1-thiol |
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Traditional Name | butanethiol |
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CAS Registry Number | 109-79-5 |
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SMILES | CCCCS |
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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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Chemical Taxonomy |
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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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Physiological effect | |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Liquid |
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Experimental Molecular Properties | |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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1-Butanethiol | CCCCS | 957.4 | Standard polar | 33892256 | 1-Butanethiol | CCCCS | 692.1 | Standard non polar | 33892256 | 1-Butanethiol | CCCCS | 708.4 | Semi standard non polar | 33892256 |
Derivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental GC-MS | GC-MS Spectrum - 1-Butanethiol EI-B (Non-derivatized) | splash10-054o-9000000000-a6dc170a091918ad8ebd | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 1-Butanethiol EI-B (Non-derivatized) | splash10-054o-9000000000-a6dc170a091918ad8ebd | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Butanethiol GC-MS (Non-derivatized) - 70eV, Positive | splash10-056u-9000000000-38925ee4986be533057a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Butanethiol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-054o-9000000000-82c51a7b87bcecf17695 | 2015-03-01 | Not Available | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Butanethiol 10V, Positive-QTOF | splash10-0006-9000000000-2c8931195c68fecc8111 | 2016-06-20 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Butanethiol 20V, Positive-QTOF | splash10-052f-9000000000-8dd6c489c186d5933822 | 2016-06-20 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Butanethiol 40V, Positive-QTOF | splash10-0a4l-9000000000-80366c7db7d0b5b47c95 | 2016-06-20 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Butanethiol 10V, Negative-QTOF | splash10-000i-9000000000-d17a59485a19101bb39a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Butanethiol 20V, Negative-QTOF | splash10-000i-9000000000-74dda8912841aec47b87 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Butanethiol 40V, Negative-QTOF | splash10-001i-9000000000-531ef776f2658efbb595 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Butanethiol 10V, Negative-QTOF | splash10-000i-9000000000-c15245c3ae5818f2f713 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Butanethiol 20V, Negative-QTOF | splash10-000i-9000000000-b0336cfaef3fe02ff577 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Butanethiol 40V, Negative-QTOF | splash10-001i-9000000000-942ac689538269d6ca7b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Butanethiol 10V, Positive-QTOF | splash10-052f-9000000000-5674c9f66c1431240aae | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Butanethiol 20V, Positive-QTOF | splash10-0a4i-9000000000-9dad4faebaa201504e70 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Butanethiol 40V, Positive-QTOF | splash10-0005-9000000000-a78a12fe80d1c82aa4d4 | 2021-09-22 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | FELIX lab | View Spectrum |
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