| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation date | 2010-04-08 22:15:47 UTC |
|---|
| Update date | 2018-05-29 01:51:56 UTC |
|---|
| Primary ID | FDB021564 |
|---|
| Secondary Accession Numbers | Not Available |
|---|
| Chemical Information |
|---|
| FooDB Name | 3-Ethenyl-2,5-dimethyl-4-oxohex-5-en-2-yl acetate |
|---|
| Description | 3-Ethenyl-2,5-dimethyl-4-oxohex-5-en-2-yl acetate belongs to the class of organic compounds known as alpha-branched alpha,beta-unsaturated ketones. These are alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom. Based on a literature review very few articles have been published on 3-Ethenyl-2,5-dimethyl-4-oxohex-5-en-2-yl acetate. |
|---|
| CAS Number | 79507-89-4 |
|---|
| Structure | |
|---|
| Synonyms | |
|---|
| Predicted Properties | |
|---|
| Chemical Formula | C12H18O3 |
|---|
| IUPAC name | 3-ethenyl-2,5-dimethyl-4-oxohex-5-en-2-yl acetate |
|---|
| InChI Identifier | InChI=1S/C12H18O3/c1-7-10(11(14)8(2)3)12(5,6)15-9(4)13/h7,10H,1-2H2,3-6H3 |
|---|
| InChI Key | VPMVJFOMTNSSGR-UHFFFAOYSA-N |
|---|
| Isomeric SMILES | CC(=O)OC(C)(C)C(C=C)C(=O)C(C)=C |
|---|
| Average Molecular Weight | 210.2695 |
|---|
| Monoisotopic Molecular Weight | 210.125594442 |
|---|
| Classification |
|---|
| Description | Belongs to the class of organic compounds known as alpha-branched alpha,beta-unsaturated ketones. These are alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organic oxygen compounds |
|---|
| Class | Organooxygen compounds |
|---|
| Sub Class | Carbonyl compounds |
|---|
| Direct Parent | Alpha-branched alpha,beta-unsaturated ketones |
|---|
| Alternative Parents | |
|---|
| Substituents | - Alpha-branched alpha,beta-unsaturated-ketone
- Enone
- Acryloyl-group
- Ketone
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxide
- Hydrocarbon derivative
- Aliphatic acyclic compound
|
|---|
| Molecular Framework | Aliphatic acyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Ontology |
|---|
|
| Disposition | Source: Biological location: |
|---|
| Role | Biological role: |
|---|
| Physico-Chemical Properties |
|---|
| Physico-Chemical Properties - Experimental | |
|---|
| Spectra |
|---|
| Spectra | |
|---|
| EI-MS/GC-MS | | Type | Description | Splash Key | View |
|---|
| Predicted GC-MS | 3-Ethenyl-2,5-dimethyl-4-oxohex-5-en-2-yl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-014i-9100000000-1d9f7ee2a6442204d311 | Spectrum | | Predicted GC-MS | 3-Ethenyl-2,5-dimethyl-4-oxohex-5-en-2-yl acetate, 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 | splash10-03xr-3960000000-8dfc249c470de945462a | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-7910000000-ecda0e73f6c2e856bb27 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-9000000000-6091dd36c8d59a9a8296 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-1590000000-e89dadfb57dfd919bcc5 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0aor-4930000000-ddb00a0455f3aba64e2c | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0pb9-6900000000-e3e1eaa6d97a89a47a9a | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-2900000000-86a6f00d9e434bb56cd6 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052b-8900000000-e4da866b1a0ec7ff96a2 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0aor-9100000000-987717f6415fa2c8ade4 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0w30-4900000000-24d09266313a665937fa | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014l-9200000000-43bc29f984574f18975d | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-003u-9000000000-451c487eccecf5fc2c56 | 2021-09-25 | View Spectrum |
|
|---|
| NMR | Not Available |
|---|
| External Links |
|---|
| ChemSpider ID | 10260613 |
|---|
| ChEMBL ID | Not Available |
|---|
| KEGG Compound ID | Not Available |
|---|
| Pubchem Compound ID | 21630871 |
|---|
| Pubchem Substance ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| Phenol-Explorer ID | Not Available |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | HMDB41573 |
|---|
| CRC / DFC (Dictionary of Food Compounds) ID | PCF56-O:PCF58-Q |
|---|
| 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 |
|---|
|
| 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 | |
|---|
