Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:26 UTC |
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Update date | 2019-11-26 03:04:30 UTC |
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Primary ID | FDB011043 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Butyl isopropyl disulfide |
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Description | Butyl isopropyl disulfide belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups. Butyl isopropyl disulfide has been detected, but not quantified in, several different foods, such as green onion, red onion, welsh onions (Allium fistulosum), onion-family vegetables, and garden onions (Allium cepa). This could make butyl isopropyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Butyl isopropyl disulfide. |
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CAS Number | 72437-53-7 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C7H16S2 |
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IUPAC name | 1-(propan-2-yldisulfanyl)butane |
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InChI Identifier | InChI=1S/C7H16S2/c1-4-5-6-8-9-7(2)3/h7H,4-6H2,1-3H3 |
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InChI Key | HODYAASMHKKQBS-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCSSC(C)C |
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Average Molecular Weight | 164.332 |
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Monoisotopic Molecular Weight | 164.069341892 |
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Classification |
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Description | Belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups. |
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Kingdom | Organic compounds |
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Super Class | Organosulfur compounds |
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Class | Organic disulfides |
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Sub Class | Dialkyldisulfides |
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Direct Parent | Dialkyldisulfides |
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Alternative Parents | |
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Substituents | - Dialkyldisulfide
- Sulfenyl compound
- 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: Biological location: Source: |
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Role | Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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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 | Butyl isopropyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-056u-9100000000-1ac68b7c020f468db07e | Spectrum | Predicted GC-MS | Butyl isopropyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Butyl isopropyl disulfide, 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-5900000000-66d9a7a1170c930781a8 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ab9-8900000000-a8eea8f8d7c79c1b0741 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-002f-9000000000-50f16448a1722a620374 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-08fr-1900000000-947d103fc0ab77227823 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-009i-9100000000-54e494ca4312f6624edd | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0abc-9300000000-cdbbc67586e38eb3139d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01w0-9600000000-0658d40e31d56e38b77f | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9000000000-7da9916f5731dee1615b | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-074i-9000000000-f42a1743a1a98db1fa3e | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-9500000000-3e4032a430eb3b7c0e3a | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a73-9000000000-e052dfc22fbd5bfc5071 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-054n-9000000000-6cff0a245bb93bfd1e93 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 458064 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 525403 |
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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 | HMDB33050 |
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CRC / DFC (Dictionary of Food Compounds) ID | FYK58-H:FYK58-H |
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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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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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