Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:12:58 UTC |
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Update date | 2015-07-20 23:36:47 UTC |
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Primary ID | FDB017246 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2-Propenyl 3-methylbutanoate |
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Description | 2-Propenyl 3-methylbutanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on 2-Propenyl 3-methylbutanoate. |
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CAS Number | 2835-39-4 |
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Structure | |
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Synonyms | Synonym | Source |
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2-Propenyl 3-methylbutanoic acid | Generator | 3-Methylbutanoic acid 2-propenyl ester | MeSH | 2-Propenyl isopentanoate | HMDB | 2-Propenyl isovalerate | HMDB | 3-Methylbutanoic acid, 2-propenyl ester | HMDB | 3-Methylbutyric acid, allyl ester | HMDB | Allyl 3-methylbutanoate | HMDB | Allyl 3-methylbutyrate | HMDB | Allyl isopentanoate | HMDB | Allyl isovalerate | HMDB, MeSH | Allyl isovalerianate | HMDB | Allylisovalerate | HMDB | Butanoic acid, 3-methyl-, 2-propen-1-yl ester | HMDB | Butanoic acid, 3-methyl-, 2-propenyl ester | HMDB | Butyric acid, 3-methyl-, allyl ester | HMDB | Isovaleric acid, allyl ester | HMDB | 2-Propenyl 3-methylbutanoate | db_source | FEMA 2045 | db_source |
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Predicted Properties | |
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Chemical Formula | C8H14O2 |
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IUPAC name | prop-2-en-1-yl 3-methylbutanoate |
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InChI Identifier | InChI=1S/C8H14O2/c1-4-5-10-8(9)6-7(2)3/h4,7H,1,5-6H2,2-3H3 |
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InChI Key | HOMAGVUCNZNWBC-UHFFFAOYSA-N |
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Isomeric SMILES | CC(C)CC(=O)OCC=C |
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Average Molecular Weight | 142.1956 |
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Monoisotopic Molecular Weight | 142.099379692 |
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Classification |
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Description | Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acid esters |
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Direct Parent | Fatty acid esters |
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Alternative Parents | |
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Substituents | - Fatty acid ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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Physiological effect | Health effect: |
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Disposition | Route of exposure: Source: Biological location: |
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Process | Naturally occurring process: |
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Role | Industrial application: Biological role: |
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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 | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 67.57%; H 9.92%; O 22.50% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp 89-90° | 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 | Not Available | |
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Refractive Index | n21D 1.4162 | DFC |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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EI-MS | Mass Spectrum (Electron Ionization) | splash10-0a4u-9000000000-144259e1f020cb7f39b7 | Spectrum | GC-MS | 2-Propenyl 3-methylbutanoate, non-derivatized, GC-MS Spectrum | splash10-052u-9000000000-7354044a3e73badab547 | Spectrum | GC-MS | 2-Propenyl 3-methylbutanoate, non-derivatized, GC-MS Spectrum | splash10-052u-9000000000-7354044a3e73badab547 | Spectrum | Predicted GC-MS | 2-Propenyl 3-methylbutanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-052f-9100000000-8c72ffff21927ecdaed8 | Spectrum | Predicted GC-MS | 2-Propenyl 3-methylbutanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-9800000000-c1c58cf36f0fc42f665d | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9000000000-79d35f58be29e09f9c34 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-79e7855d5c6b4384458a | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000x-9800000000-2050888b2f1aa71760e1 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0zgi-9500000000-62023d4b0cc8031ce800 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a5i-9000000000-74d59f47280519a970b8 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-9100000000-9581f7dd0f1122c0bce5 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9200000000-b681809035a014497157 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-053r-9100000000-bfa8683a2fd26729f60e | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0f7c-9500000000-5ccc91bfcd244fb82445 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052f-9000000000-3546ef42470e2cefd611 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-5bb1bf863e5ad8e0b727 | Spectrum |
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NMR | |
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External Links |
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ChemSpider ID | 16835 |
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ChEMBL ID | CHEMBL1887355 |
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KEGG Compound ID | C19318 |
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Pubchem Compound ID | 17816 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB38036 |
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CRC / DFC (Dictionary of Food Compounds) ID | BZM14-Q:KWP88-E |
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EAFUS ID | 112 |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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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 | rw1003061 |
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SuperScent ID | 17816 |
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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 | Not Available |
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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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apple |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| cherry |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| sweet |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| fruity |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| banana |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| pineapple |
- 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 | |
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