Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:07:54 UTC |
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Update date | 2019-11-26 03:01:57 UTC |
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Primary ID | FDB008045 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Dipropyl disulfide |
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Description | Dipropyl disulfide, also known as 1,1'-dithiodipropane or 4,5-dithiaoctane, 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. Dipropyl disulfide is possibly neutral. Dipropyl disulfide is a burnt, earthy, and green tasting compound. Dipropyl disulfide has been detected, but not quantified in, several different foods, such as cabbages, onion-family vegetables, garden onions, chives, and brassicas. This could make dipropyl disulfide a potential biomarker for the consumption of these foods. |
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CAS Number | 629-19-6 |
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Structure | |
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Synonyms | Synonym | Source |
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1,1'-Dithiodipropane | ChEBI | 4,5-Dithiaoctane | ChEBI | Di-N-propyl disulfide | ChEBI | Dipropyl disulphide | ChEBI | N-Propyl disulfide | ChEBI | Propyl disulfide | ChEBI | Di-N-propyl disulphide | Generator | N-Propyl disulphide | Generator | Propyl disulphide | Generator | Disulfide, dipropyl | HMDB | FEMA 3228 | HMDB | Propyldithiopropane | HMDB | Di-n-propyl disulfide | biospider | N-propyl disulfide | biospider |
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Predicted Properties | |
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Chemical Formula | C6H14S2 |
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IUPAC name | 1-(propyldisulfanyl)propane |
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InChI Identifier | InChI=1S/C6H14S2/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3 |
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InChI Key | ALVPFGSHPUPROW-UHFFFAOYSA-N |
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Isomeric SMILES | CCCSSCCC |
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Average Molecular Weight | 150.305 |
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Monoisotopic Molecular Weight | 150.053691828 |
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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 | |
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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 | Liquid | |
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Physical Description | Not Available | |
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Mass Composition | C 47.95%; H 9.39%; S 42.67% | DFC |
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Melting Point | -85.6 oC | |
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Boiling Point | Bp60 105-107° | 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 0.96 | DFC |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0006-9300000000-338033b829d5247885cd | JSpectraViewer | MoNA | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0006-9300000000-338033b829d5247885cd | JSpectraViewer | MoNA | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-002f-9200000000-d6953da6d396c7f0ef41 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-3900000000-63bc45c91dfe815e889d | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-054o-9400000000-4928ea94d9faebe2629f | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-002f-9000000000-3d79328158d4297b5324 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-1900000000-aa1450d67676f52cdbcf | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00b9-9200000000-d494e8f771a82f0ba896 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9200000000-2f784615879a49bbf1a8 | JSpectraViewer | MS | Mass Spectrum (Electron Ionization) | splash10-0006-9300000000-7b05b56ec8e21eba8e9d | JSpectraViewer | MoNA | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer |
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External Links |
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ChemSpider ID | 11871 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C08373 |
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Pubchem Compound ID | 12377 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 45758 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB31472 |
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CRC / DFC (Dictionary of Food Compounds) ID | DBJ18-P:DBJ18-P |
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EAFUS ID | 3199 |
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Dr. Duke ID | DI-N-PROPYL-DISULFIDE|DIPROPYL-DISULFIDE |
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BIGG ID | Not Available |
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KNApSAcK ID | C00001247 |
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HET ID | SSP |
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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 | rw1035611 |
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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 | Descriptor | ID | Definition | Reference |
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anti thyroid | | | DUKE | insecticide | 24852 | Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects. | DUKE | Insectiphile | 24852 | Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects. | DUKE | larvicide | | | DUKE | lipolytic | | | DUKE | pesticide | 25944 | Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. | DUKE | triglycerolytic | | | DUKE |
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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.
| earthy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| burnt |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| green |
- 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.
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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 | — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181. — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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