Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:49 UTC |
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Update date | 2015-07-20 23:00:57 UTC |
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Primary ID | FDB013619 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2-Phenylethyl butanoate |
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Description | 2-Phenylethyl butanoate 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 significant number of articles have been published on 2-Phenylethyl butanoate. |
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CAS Number | 103-52-6 |
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Structure | |
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Synonyms | Synonym | Source |
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Butanoic acid 2-phenylethyl ester | ChEBI | Phenethyl 2-methylpropanoate | ChEBI | Butanoate 2-phenylethyl ester | Generator | Phenethyl 2-methylpropanoic acid | Generator | 2-Phenylethyl butanoic acid | Generator | 2-Phenethyl butanoate | HMDB | 2-Phenylethyl butyrate | HMDB | Benzylcarbinyl butyrate | HMDB | beta -Phenethyl N-butanoate | HMDB | beta -Phenylethyl butyrate | HMDB | beta -Phenylethyl N-butyrate | HMDB | beta-Phenethyl N-butanoate | HMDB | beta-Phenylethyl butyrate | HMDB | Butanoic acid, 2-phenylethyl ester | HMDB | Butyric acid, phenethyl ester | HMDB | FEMA 2861 | HMDB | Phenethyl butanoate | HMDB | Phenethyl butyrate | HMDB | Phenylethyl butyrate | HMDB | Phenethyl butyric acid | Generator | β-phenethyl n-butanoate | biospider | β-phenylethyl butyrate | biospider | β-phenylethyl n-butyrate | biospider | 2-Phenylethyl butanoate | db_source | Beta-phenethyl n-butanoate | biospider | Beta-phenylethyl butyrate | biospider |
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Predicted Properties | |
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Chemical Formula | C12H16O2 |
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IUPAC name | 2-phenylethyl butanoate |
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InChI Identifier | InChI=1S/C12H16O2/c1-2-6-12(13)14-10-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3 |
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InChI Key | WFNDDSQUKATKNX-UHFFFAOYSA-N |
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Isomeric SMILES | CCCC(=O)OCCC1=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 | |
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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 | 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 74.97%; H 8.39%; O 16.64% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp 238° | 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 | d 1 | DFC |
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Refractive Index | n20D 1.4897 | 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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GC-MS | 2-Phenylethyl butanoate, non-derivatized, GC-MS Spectrum | splash10-0udi-8900000000-8538af1bf42be4bf1d8e | Spectrum | GC-MS | 2-Phenylethyl butanoate, non-derivatized, GC-MS Spectrum | splash10-0udi-8900000000-8538af1bf42be4bf1d8e | Spectrum | Predicted GC-MS | 2-Phenylethyl butanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9200000000-2e1ffe65fd4235e446b5 | Spectrum | Predicted GC-MS | 2-Phenylethyl butanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 2-Phenylethyl butanoate, 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 | splash10-0006-3900000000-6103d9ddc65d3f198434 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ab9-7900000000-200af571d4759ad547e3 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9300000000-91efdfaf383742e76bcc | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00kf-7900000000-8a8d2ea27594489d0059 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00ku-9200000000-2b365a3978f69f8089b8 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kf-9000000000-329461482874652243ab | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-1900000000-5b8eaa12778dd98c9776 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-7900000000-c7d5537fb52c3496d30f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9400000000-e2622b3b89a19ef86871 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000l-9400000000-7ac46caf6274f4f750c6 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000f-9100000000-1a202e6d95f41d8b5508 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kf-9000000000-ce9301ad157d3fc7859f | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 7375 |
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ChEMBL ID | CHEMBL3187974 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 7658 |
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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 | HMDB35014 |
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CRC / DFC (Dictionary of Food Compounds) ID | HDT74-H:JFP36-N |
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EAFUS ID | 2961 |
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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 | rw1010081 |
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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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musty |
- 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.
| floral |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| yeast |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| strawberry |
- 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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