Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:14:41 UTC |
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Update date | 2015-07-21 06:40:28 UTC |
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Primary ID | FDB019930 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2-Phenoxyethyl isobutyrate |
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Description | 2-Phenoxyethyl isobutyrate, also known as fema 2873, belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. 2-Phenoxyethyl isobutyrate is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Phenoxyethyl isobutyrate is a sweet, floral, and fruity tasting compound. |
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CAS Number | 103-60-6 |
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Structure | |
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Synonyms | Synonym | Source |
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2-Phenoxyethyl isobutyric acid | Generator | 2-Phenoxyethyl 2-methylpropanoate | HMDB | beta-Phenoxyethyl iso-butyrate | HMDB | Ethylene glycol monophenyl ether isobutyrate | HMDB | Ethylene glycol monophenylether isobutyrate | HMDB | FEMA 2873 | HMDB | Isobutyric acid, 2-phenoxyethyl ester | HMDB | Isobutyric acid, 2-phenoxyethyl ester (6ci,8ci) | HMDB | Phenoxy ethyl isobutyrate | HMDB | Phenoxyethyl isobutyrate | HMDB | Propanoic acid, 2-methyl-, 2-phenoxyethyl ester | HMDB | 2-Phenoxyethyl 2-methylpropanoic acid | Generator | 2-Phenoxyethyl isobutyrate | MeSH | β-phenoxyethyl iso-butyrate | biospider | Isobutyric acid, 2-phenoxyethyl ester (6CI,8CI) | biospider |
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Predicted Properties | |
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Chemical Formula | C12H16O3 |
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IUPAC name | 2-phenoxyethyl 2-methylpropanoate |
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InChI Identifier | InChI=1S/C12H16O3/c1-10(2)12(13)15-9-8-14-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 |
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InChI Key | MJTPMXWJHPOWGH-UHFFFAOYSA-N |
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Isomeric SMILES | CC(C)C(=O)OCCOC1=CC=CC=C1 |
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Average Molecular Weight | 208.2536 |
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Monoisotopic Molecular Weight | 208.109944378 |
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Classification |
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Description | belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenol ethers |
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Sub Class | Not Available |
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Direct Parent | Phenol ethers |
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Alternative Parents | |
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Substituents | - Phenoxy compound
- Phenol ether
- Alkyl aryl ether
- Monocyclic benzene moiety
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Biological location: Source: |
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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 69.21%; H 7.74%; O 23.05% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp 265° | 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 | 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) | splash10-014l-9500000000-69ef91cea075b4387062 | JSpectraViewer | MoNA | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-014l-9500000000-69ef91cea075b4387062 | JSpectraViewer | MoNA | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-006x-9100000000-729cde9a2e8af0707f63 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0ab9-9670000000-f29c79f8418426fd93fb | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-9410000000-343e1d898f04b51f5296 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-006y-9000000000-416944d0731997b23dc9 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4r-9140000000-6de11885a4bc90ff0be2 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9110000000-d969163518ec097388b5 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-10ddcda12544fa1816ec | JSpectraViewer |
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External Links |
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ChemSpider ID | 54966 |
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ChEMBL ID | CHEMBL3182892 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 61005 |
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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 | HMDB40218 |
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CRC / DFC (Dictionary of Food Compounds) ID | DHQ11-H:MGK70-I |
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EAFUS ID | 2983 |
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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 | rw1031511 |
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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 | 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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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.
| tropical |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| rose |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| honey |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| floral |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| waxy |
- 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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