Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:08:00 UTC |
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Update date | 2015-07-20 22:20:17 UTC |
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Primary ID | FDB008256 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Ethyl 4-phenylbutanoate |
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Description | Ethyl 4-phenylbutanoate 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 Ethyl 4-phenylbutanoate. |
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CAS Number | 10031-93-3 |
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Structure | |
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Synonyms | Synonym | Source |
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Ethyl 4-phenylbutanoic acid | Generator | Butyric acid, 4-phenyl-, ethyl ester | HMDB | Ethyl 4-phenylbutyrate | HMDB | Ethyl benzenebutanoate | HMDB | Ethyl gamma-phenylbutyrate | HMDB | FEMA 2453 | HMDB | Ethyl 4-phenylbutanoate | biospider |
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Predicted Properties | |
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Chemical Formula | C12H16O2 |
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IUPAC name | ethyl 4-phenylbutanoate |
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InChI Identifier | InChI=1S/C12H16O2/c1-2-14-12(13)10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3 |
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InChI Key | GGFNXKFGVQQNRV-UHFFFAOYSA-N |
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Isomeric SMILES | CCOC(=O)CCCC1=CC=CC=C1 |
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Average Molecular Weight | 192.2542 |
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Monoisotopic Molecular Weight | 192.115029756 |
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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
- Benzenoid
- Monocyclic benzene moiety
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- 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 | Route of exposure: Source: Biological location: |
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Process | Naturally occurring process: |
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Role | Biological role: Industrial application: |
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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 74.97%; H 8.39%; O 16.64% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp10 130-131° | 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-phenylbutanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00mo-9600000000-7d15de0f7fd1734b63cb | Spectrum | Predicted GC-MS | Ethyl 4-phenylbutanoate, 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 | splash10-0006-1900000000-72b6dcc8998b0f15a5e3 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0005-4900000000-8b691c5cbe4a57cff58c | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-054o-9400000000-9e8e1a016cab28b01617 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0007-1900000000-348330444751c3638b6b | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-3900000000-44fd5df7d7681c86993a | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0005-9400000000-dbf3aaba2cbae68cee7b | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-6900000000-72e38a987281edf89787 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9600000000-cada4dc899bf6401f915 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9300000000-70e80bf2b0af56439f8f | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-c5849e5c26708e64c4ae | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014m-3900000000-2c9fe255c52d490debdd | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00mo-9100000000-947f30d8c7cfcdd87fb4 | Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 55375 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 61452 |
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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 | HMDB31618 |
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CRC / DFC (Dictionary of Food Compounds) ID | DFB08-A:DFB09-B |
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EAFUS ID | 1297 |
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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 | rw1023081 |
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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.
| plum |
- 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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