Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:12 UTC |
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Update date | 2015-07-20 22:51:10 UTC |
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Primary ID | FDB012505 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Ethyl 4-methylphenoxyacetate |
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Description | Ethyl 4-methylphenoxyacetate belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative. Ethyl 4-methylphenoxyacetate is a cherry, fruity, and hay tasting compound. Based on a literature review very few articles have been published on Ethyl 4-methylphenoxyacetate. |
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CAS Number | 67028-40-4 |
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Structure | |
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Synonyms | Synonym | Source |
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Ethyl 4-methylphenoxyacetic acid | Generator | Acetic acid, (4-methylphenoxy)-, ethyl ester | HMDB | Acetic acid, 2-(4-methylphenoxy)-, ethyl ester | HMDB | Acetic acid, P-tolyloxy-, ethyl ester | HMDB | Ethyl (4-methylphenoxy)acetate | HMDB | Ethyl (P-tolyloxy)acetate | HMDB | Ethyl P-cresoxyacetate | HMDB | Ethyl P-tolyloxyacetate | HMDB | FEMA 3157 | HMDB | Ethyl 2-(4-methylphenoxy)acetic acid | Generator | Acetic acid, p-tolyloxy-, ethyl ester | biospider | Ethyl (p-tolyloxy)acetate | biospider | Ethyl 4-methylphenoxyacetate | db_source | Ethyl p-cresoxyacetate | biospider | Ethyl p-tolyloxyacetate | biospider |
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Predicted Properties | |
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Chemical Formula | C11H14O3 |
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IUPAC name | ethyl 2-(4-methylphenoxy)acetate |
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InChI Identifier | InChI=1S/C11H14O3/c1-3-13-11(12)8-14-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3 |
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InChI Key | UMNOIMVMNARUSB-UHFFFAOYSA-N |
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Isomeric SMILES | CCOC(=O)COC1=CC=C(C)C=C1 |
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Average Molecular Weight | 194.2271 |
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Monoisotopic Molecular Weight | 194.094294314 |
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Classification |
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Description | Belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Phenoxyacetic acid derivatives |
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Direct Parent | Phenoxyacetic acid derivatives |
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Alternative Parents | |
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Substituents | - Phenoxyacetate
- Phenoxy compound
- Phenol ether
- Toluene
- Alkyl aryl ether
- 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 |
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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 68.02%; H 7.26%; O 24.71% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp740 266-267° | 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 | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | Ethyl 4-methylphenoxyacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a6r-7900000000-de1ebdf401558658a235 | Spectrum | Predicted GC-MS | Ethyl 4-methylphenoxyacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Ethyl 4-methylphenoxyacetate, 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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MS/MS | LC-MS/MS Spectrum - 75V, Negative | splash10-0006-9200000000-1140cdd9f83b8babd76a | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 90V, Negative | splash10-0006-9200000000-956e03ebeda3646f6d11 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 30V, Negative | splash10-000f-0900000000-b4dd7efbab8d7adbd2bc | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 15V, Negative | splash10-0006-0900000000-3090c47bb7389716eb38 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 45V, Negative | splash10-000f-5900000000-5d5bd9e143ef78e14ac4 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 60V, Negative | splash10-0006-9500000000-fcce7c7251656ecea52a | 2021-09-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-1900000000-3e72e8438712ad0a6f32 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052b-3900000000-98c2c6569a6d99b60697 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a6r-9400000000-a9467051de53da0aa6e3 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0005-2900000000-4fa74c08d771cefb435b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-1900000000-a273fb2f671b7577fa1e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-6900000000-b210b90d2b8ce28573ec | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4l-2900000000-3a9002bf8ebe6695a7e8 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9400000000-2724cf992eaaea978d24 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-5900000000-dd74ae8643d2fff4ad3a | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-6900000000-f07d5cd37dbddca27e17 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9600000000-3af8c9a396b28692b11d | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-a9f59482710438a740fe | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 3263307 |
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ChEMBL ID | CHEMBL3186260 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 4047281 |
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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 | HMDB34206 |
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CRC / DFC (Dictionary of Food Compounds) ID | HGY58-Z:HHO03-O |
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EAFUS ID | 1133 |
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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 | rw1023241 |
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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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fruity |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| cherry |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| hay |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| powdery |
- 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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