Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:13:26 UTC |
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Update date | 2015-07-21 06:24:38 UTC |
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Primary ID | FDB017996 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Amyl phenylacetate |
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Description | Amyl phenylacetate belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Amyl phenylacetate is an animal, balsam, and chocolate tasting compound. Based on a literature review very few articles have been published on Amyl phenylacetate. |
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CAS Number | 5137-52-0 |
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Structure | |
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Synonyms | Synonym | Source |
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Amyl phenylacetic acid | Generator | Acetic acid, phenyl-, pentyl ester | HMDB | Acetic acid, phenyl-, pentyl ester (8ci) | HMDB | Amylphenyl acetate | HMDB | Benzeneacetic acid, pentyl ester | HMDB | N-Amyl phenylacetate | HMDB | Pentyl phenylacetate | HMDB | Phenylacetic acid pentyl ester | HMDB | Pentyl 2-phenylacetic acid | Generator | Acetic acid, phenyl-, pentyl ester (8CI) | biospider | Amyl phenylacetate | db_source | N-amyl phenylacetate | biospider |
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Predicted Properties | |
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Chemical Formula | C13H18O2 |
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IUPAC name | pentyl 2-phenylacetate |
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InChI Identifier | InChI=1S/C13H18O2/c1-2-3-7-10-15-13(14)11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3 |
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InChI Key | LRVLBFSVAFUOGO-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCCOC(=O)CC1=CC=CC=C1 |
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Average Molecular Weight | 206.2808 |
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Monoisotopic Molecular Weight | 206.13067982 |
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Classification |
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Description | Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
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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 | Not Available |
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Direct Parent | Benzene and substituted derivatives |
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Alternative Parents | |
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Substituents | - 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 | 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 75.69%; H 8.79%; O 15.51% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp 266-269° | 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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GC-MS | Amyl phenylacetate, non-derivatized, GC-MS Spectrum | splash10-0006-9100000000-a38f711b018fb6ed01fc | Spectrum | GC-MS | Amyl phenylacetate, non-derivatized, GC-MS Spectrum | splash10-0006-9100000000-a38f711b018fb6ed01fc | Spectrum | Predicted GC-MS | Amyl phenylacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9100000000-8696e544c0abe6e2049b | Spectrum | Predicted GC-MS | Amyl phenylacetate, 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 | splash10-0a4i-5690000000-63eaf86703e3046dbfd4 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00xr-9510000000-11036494ccd2b628e76b | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00r6-9100000000-2f5754369206e3f521f7 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0aor-4890000000-fe4e6073640598419e78 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00kr-4910000000-7f367568848a618edc3c | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-9800000000-b37740fed3b959d85e81 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-052u-9040000000-8cd0fd23c7ddb5d96634 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9410000000-3d82e7a86cb0aa691abc | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-4e5260d15914c3c79a1e | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-7590000000-4614dedf1667a5be2ad1 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9100000000-dfd9396452cb2ff0d1f0 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-a4d85ed139ec87d05f9d | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 88947 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 98492 |
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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 | HMDB38605 |
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CRC / DFC (Dictionary of Food Compounds) ID | FDG02-B:LDL05-R |
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EAFUS ID | Not Available |
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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 | rw1030731 |
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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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balsam |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| chocolate |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| animal |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| tobacco |
- 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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