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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 17:31:12 UTC |
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Update Date | 2023-02-21 17:18:49 UTC |
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HMDB ID | HMDB0029569 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Dibutyl disulfide |
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Description | Dibutyl disulfide, also known as 5,6-dithiadecane, 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. Based on a literature review a small amount of articles have been published on Dibutyl disulfide. |
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Structure | InChI=1S/C8H18S2/c1-3-5-7-9-10-8-6-4-2/h3-8H2,1-2H3 |
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Synonyms | Value | Source |
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Dibutyl disulphide | Generator | 1-(Butyldisulfanyl)butane | HMDB | 5,6-Dithiadecane | HMDB | Butyl disulfide (8ci) | HMDB | N-Butyl disulfide | HMDB | 1-(Butyldisulphanyl)butane | HMDB |
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Chemical Formula | C8H18S2 |
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Average Molecular Weight | 178.359 |
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Monoisotopic Molecular Weight | 178.084991956 |
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IUPAC Name | 1-(butyldisulfanyl)butane |
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Traditional Name | dibutyl disulfide |
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CAS Registry Number | 629-45-8 |
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SMILES | CCCCSSCCCC |
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InChI Identifier | InChI=1S/C8H18S2/c1-3-5-7-9-10-8-6-4-2/h3-8H2,1-2H3 |
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InChI Key | CUDSBWGCGSUXDB-UHFFFAOYSA-N |
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Chemical Taxonomy |
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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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Physiological effect | |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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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 IndicesUnderivatized |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Dibutyl disulfide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4r-9200000000-5e911cd48c68a97114b2 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dibutyl disulfide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | 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 - Dibutyl disulfide 10V, Positive-QTOF | splash10-004i-3900000000-02cebd8d1cba749353bb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dibutyl disulfide 20V, Positive-QTOF | splash10-0ab9-9500000000-0da14f5b22a52da6af7e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dibutyl disulfide 40V, Positive-QTOF | splash10-052f-9000000000-d3cb488d934df0be6a2b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dibutyl disulfide 10V, Negative-QTOF | splash10-004i-1900000000-70eab60cc634632a7159 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dibutyl disulfide 20V, Negative-QTOF | splash10-000i-9200000000-69d30a621f2d70cb193f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dibutyl disulfide 40V, Negative-QTOF | splash10-0a4u-9200000000-4637a41171b95ecff533 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dibutyl disulfide 10V, Positive-QTOF | splash10-052r-9100000000-3d93fb52e4f0d81ed783 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dibutyl disulfide 20V, Positive-QTOF | splash10-0a4r-9000000000-848f876822f032bda217 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dibutyl disulfide 40V, Positive-QTOF | splash10-0a4i-9000000000-84f339c68f943bf6cb19 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dibutyl disulfide 10V, Negative-QTOF | splash10-000i-9000000000-a5b26651901c6ca34934 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dibutyl disulfide 20V, Negative-QTOF | splash10-000i-9000000000-9ed95ef58c3ccb0ac6f3 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dibutyl disulfide 40V, Negative-QTOF | splash10-01qi-9000000000-c23f4f9ab3b61a3c0b2b | 2021-09-24 | 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+Na]+) | 2023-02-03 | FELIX lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB000724 |
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KNApSAcK ID | C00054009 |
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Chemspider ID | 11880 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 12386 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | rw1056681 |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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