| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation date | 2010-04-08 22:15:37 UTC |
|---|
| Update date | 2019-11-26 03:20:14 UTC |
|---|
| Primary ID | FDB021329 |
|---|
| Secondary Accession Numbers | Not Available |
|---|
| Chemical Information |
|---|
| FooDB Name | (Z)-1-Propenyl propyl disulfide |
|---|
| Description | 1-Propenyl propyl disulfide, also known as disulfide, 1-propenyl propyl or 4,5-dithia-2-octene, belongs to the class of organic compounds known as organic disulfides. These are organosulfur compounds with the general formula RSSR' (R,R' = alkyl, aryl). 1-Propenyl propyl disulfide has been detected, but not quantified in, several different foods, such as garden onion (var.), onion-family vegetables, red onion, welsh onions (Allium fistulosum), and garden onions (Allium cepa). This could make 1-propenyl propyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Propenyl propyl disulfide. |
|---|
| CAS Number | 5905-46-4 |
|---|
| Structure | |
|---|
| Synonyms | | Synonym | Source |
|---|
| 1-Propenyl propyl disulphide | Generator | | 4,5-Dithia-2-octene | HMDB | | Disulfide, 1-propenyl propyl | HMDB | | Disulfide, propenyl propyl | HMDB | | FEMA 3227 | HMDB | | Prop-1-enyl propyl disulphide | HMDB | | Propyl 1-propenyl disulfide | HMDB | | Propyl propenyl disulphide | HMDB | | (1Z)-1-(Propyldisulphanyl)prop-1-ene | HMDB | | (Z)-1-Propenyl propyl disulphide | Generator |
|
|---|
| Predicted Properties | |
|---|
| Chemical Formula | C6H12S2 |
|---|
| IUPAC name | (1Z)-1-(propyldisulfanyl)prop-1-ene |
|---|
| InChI Identifier | InChI=1S/C6H12S2/c1-3-5-7-8-6-4-2/h3,5H,4,6H2,1-2H3/b5-3- |
|---|
| InChI Key | AAPBYIVJOWCMGH-HYXAFXHYSA-N |
|---|
| Isomeric SMILES | CCCSS\C=C/C |
|---|
| Average Molecular Weight | 148.289 |
|---|
| Monoisotopic Molecular Weight | 148.038041764 |
|---|
| Classification |
|---|
| Description | Belongs to the class of organic compounds known as organic disulfides. These are organosulfur compounds with the general formula RSSR' (R,R' = alkyl, aryl). |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organosulfur compounds |
|---|
| Class | Organic disulfides |
|---|
| Sub Class | Not Available |
|---|
| Direct Parent | Organic disulfides |
|---|
| Alternative Parents | |
|---|
| Substituents | - Organic disulfide
- Sulfenyl compound
- Hydrocarbon derivative
- Aliphatic acyclic compound
|
|---|
| Molecular Framework | Aliphatic acyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Ontology |
|---|
| Ontology | No ontology term |
|---|
| Physico-Chemical Properties |
|---|
| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
|---|
| Physical state | Not Available | |
|---|
| Physical Description | Not Available | |
|---|
| Mass Composition | C 48.60%; H 8.16%; S 43.25% | DFC |
|---|
| Melting Point | Not Available | |
|---|
| Boiling Point | Not Available | |
|---|
| Experimental Water Solubility | Not Available | |
|---|
| Experimental logP | Not Available | |
|---|
| Experimental pKa | Not Available | |
|---|
| Isoelectric point | Not Available | |
|---|
| Charge | Not Available | |
|---|
| Optical Rotation | Not Available | |
|---|
| Spectroscopic UV Data | Not Available | |
|---|
| Density | Not Available | |
|---|
| Refractive Index | Not Available | |
|---|
|
|---|
| Spectra |
|---|
| Spectra | |
|---|
| EI-MS/GC-MS | | Type | Description | Splash Key | View |
|---|
| Predicted GC-MS | cis-Propenyl propyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9100000000-3128d35751b542875fa8 | Spectrum | | Predicted GC-MS | cis-Propenyl propyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
|---|
| MS/MS | | Type | Description | Splash Key | View |
|---|
| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-4900000000-7b5350e07798ac80136d | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0097-9400000000-21a2abd7bee15bf36737 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-0035ce9e4b6cb06896cf | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-1900000000-1b8319f98e092d49b133 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00fr-9100000000-2c8d2d84bb57cce468fd | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0kg6-9300000000-bed6cd4c8078a3265f3f | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0uk9-7900000000-826d04d9456405c2af7d | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-9000000000-6c79bcebe1f5ea31cea7 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-006x-9000000000-e3c3a25dc4a564cd90b1 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00dj-9600000000-0baa7cdb1309c5ae42f6 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9000000000-3c780fdbd7f6e6e3fc91 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0229-9000000000-b1f00245a8f4c246ed3a | 2021-09-24 | View Spectrum |
|
|---|
| NMR | Not Available |
|---|
| External Links |
|---|
| ChemSpider ID | 4509724 |
|---|
| ChEMBL ID | Not Available |
|---|
| KEGG Compound ID | Not Available |
|---|
| Pubchem Compound ID | 5352908 |
|---|
| Pubchem Substance ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| Phenol-Explorer ID | Not Available |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | HMDB41392 |
|---|
| CRC / DFC (Dictionary of Food Compounds) ID | NQV57-P:NQV59-R |
|---|
| EAFUS ID | Not Available |
|---|
| Dr. Duke ID | Not Available |
|---|
| BIGG ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| HET ID | Not Available |
|---|
| Food Biomarker Ontology | Not Available |
|---|
| VMH ID | Not Available |
|---|
| Flavornet ID | Not Available |
|---|
| GoodScent ID | Not Available |
|---|
| SuperScent ID | Not Available |
|---|
| Wikipedia ID | Not Available |
|---|
| Phenol-Explorer Metabolite ID | Not Available |
|---|
| Duplicate IDS | Not Available |
|---|
| Old DFC IDS | Not Available |
|---|
| Associated Foods |
|---|
| Food | Content Range | Average | Reference |
|---|
| Food | | | Reference |
|---|
|
| Biological Effects and Interactions |
|---|
| Health Effects / Bioactivities | Not Available |
|---|
| Enzymes | Not Available |
|---|
| Pathways | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Biosynthesis | Not Available |
|---|
| Organoleptic Properties |
|---|
| Flavours | Not Available |
|---|
| Files |
|---|
| MSDS | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| General Reference | Not Available |
|---|
| Content Reference | |
|---|
