| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation date | 2010-04-08 22:05:56 UTC |
|---|
| Update date | 2019-11-26 02:59:32 UTC |
|---|
| Primary ID | FDB003734 |
|---|
| Secondary Accession Numbers | Not Available |
|---|
| Chemical Information |
|---|
| FooDB Name | cis-Propyl 2-propenyl disulfide |
|---|
| Description | 2-propenyl propyl disulfide, also known as 4,5-dithia-1-octene or apds, is a member of the class of compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS. 2-propenyl propyl disulfide can be found in chives, which makes 2-propenyl propyl disulfide a potential biomarker for the consumption of this food product. |
|---|
| CAS Number | 2179-59-1 |
|---|
| Structure | |
|---|
| Synonyms | |
|---|
| Predicted Properties | |
|---|
| Chemical Formula | C6H12S2 |
|---|
| IUPAC name | 3-(propyldisulfanyl)prop-1-ene |
|---|
| InChI Identifier | InChI=1S/C6H12S2/c1-3-5-7-8-6-4-2/h3H,1,4-6H2,2H3 |
|---|
| InChI Key | FCSSPCOFDUKHPV-UHFFFAOYSA-N |
|---|
| Isomeric SMILES | CCCSSCC=C |
|---|
| Average Molecular Weight | 148.289 |
|---|
| Monoisotopic Molecular Weight | 148.038041764 |
|---|
| Classification |
|---|
| Description | Belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organosulfur compounds |
|---|
| Class | Allyl sulfur compounds |
|---|
| Sub Class | Not Available |
|---|
| Direct Parent | Allyl sulfur compounds |
|---|
| Alternative Parents | |
|---|
| Substituents | - Allyl sulfur compound
- Dialkyldisulfide
- Organic disulfide
- Sulfenyl compound
- Hydrocarbon derivative
- Aliphatic acyclic compound
|
|---|
| Molecular Framework | Aliphatic acyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Ontology |
|---|
|
| Disposition | Route of exposure: Biological location: Source: |
|---|
| Role | Biological role: |
|---|
| Physico-Chemical Properties |
|---|
| Physico-Chemical Properties - Experimental | |
|---|
| Spectra |
|---|
| Spectra | |
|---|
| EI-MS/GC-MS | | Type | Description | Splash Key | View |
|---|
| Predicted GC-MS | cis-Propyl 2-propenyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9000000000-f73bd9744d0869c278d0 | Spectrum | | Predicted GC-MS | cis-Propyl 2-propenyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | cis-Propyl 2-propenyl 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-ed027fa8b1b632866f52 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-002f-9300000000-24bd12f75cf851a52ce2 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-002f-9000000000-46e83484c7febf248395 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-1900000000-f85c1b44a3b1bc0f3fb9 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00fr-9100000000-2f2160e1c2b06178c93e | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0076-9200000000-67fd5807ba9ffc9e030d | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00dj-9300000000-d828c3dc8eece3b67579 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9000000000-1ffd9da5083d6503e65c | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0229-9000000000-2dae867be38bb2b5fbd3 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0fk9-9500000000-41d6aa06a42bca3748fb | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-9000000000-7739800c056e1e29c8f5 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000f-9000000000-eb7ce6621ec33c13a2a4 | 2021-09-25 | View Spectrum |
|
|---|
| NMR | Not Available |
|---|
| External Links |
|---|
| ChemSpider ID | Not Available |
|---|
| ChEMBL ID | Not Available |
|---|
| KEGG Compound ID | Not Available |
|---|
| Pubchem Compound ID | Not Available |
|---|
| Pubchem Substance ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| Phenol-Explorer ID | Not Available |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
|---|
| EAFUS ID | Not Available |
|---|
| Dr. Duke ID | CIS-PROPYL-2-PROPENYLDISULFIDE |
|---|
| 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 |
|---|
|
| 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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
|
|---|
