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 | 2019-11-26 03:08:42 UTC |
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Primary ID | FDB013612 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 3-Methylbutyl phenylacetate |
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Description | 3-Methylbutyl 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. 3-Methylbutyl phenylacetate is a sweet, animal, and balsam tasting compound. 3-Methylbutyl phenylacetate is found, on average, in the highest concentration within peppermints (Mentha X piperita). This could make 3-methylbutyl phenylacetate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Methylbutyl phenylacetate. |
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CAS Number | 102-19-2 |
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Structure | |
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Synonyms | Synonym | Source |
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3-Methylbutyl phenylacetic acid | Generator | 3-Methylbutyl benzeneacetate | HMDB | Acetic acid, phenyl-, isopentyl ester | HMDB | Benzeneacetic acid, 3-methylbutyl ester | HMDB | FEMA 2081 | HMDB | Isoamyl alpha-toluate | HMDB | Isoamyl phenylacetate | HMDB | Isopentyl alcohol, phenylacetate | HMDB | Isopentyl phenylacetate | HMDB | Isopentylphenylacetate | HMDB | Phenylacetic acid isoamyl ester | HMDB | Phenylacetic acid, 3-methylbutyl ester | HMDB | Phenylacetic acid, isopentyl ester | HMDB | 3-Methylbutyl 2-phenylacetic acid | Generator | 3-Methylbutyl phenylacetate | db_source |
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Predicted Properties | |
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Chemical Formula | C13H18O2 |
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IUPAC name | 3-methylbutyl 2-phenylacetate |
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InChI Identifier | InChI=1S/C13H18O2/c1-11(2)8-9-15-13(14)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3 |
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InChI Key | QWBQBUWZZBUFHN-UHFFFAOYSA-N |
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Isomeric SMILES | CC(C)CCOC(=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 | Route of exposure: 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 75.69%; H 8.79%; O 15.51% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp3 103° | 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 | 3-Methylbutyl phenylacetate, non-derivatized, GC-MS Spectrum | splash10-0a4i-0290000000-1cc4ef40f78461a5ab88 | Spectrum | GC-MS | 3-Methylbutyl phenylacetate, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-e5998bc1f7c80cacb981 | Spectrum | GC-MS | 3-Methylbutyl phenylacetate, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-c806cd688d49ec7fcb4f | Spectrum | GC-MS | 3-Methylbutyl phenylacetate, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-47d6d9280e951b61b4bf | Spectrum | GC-MS | 3-Methylbutyl phenylacetate, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-dcdd64feb66cdbfaff3e | Spectrum | GC-MS | 3-Methylbutyl phenylacetate, non-derivatized, GC-MS Spectrum | splash10-0a4i-0290000000-1cc4ef40f78461a5ab88 | Spectrum | GC-MS | 3-Methylbutyl phenylacetate, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-e5998bc1f7c80cacb981 | Spectrum | GC-MS | 3-Methylbutyl phenylacetate, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-c806cd688d49ec7fcb4f | Spectrum | GC-MS | 3-Methylbutyl phenylacetate, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-47d6d9280e951b61b4bf | Spectrum | GC-MS | 3-Methylbutyl phenylacetate, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-dcdd64feb66cdbfaff3e | Spectrum | Predicted GC-MS | 3-Methylbutyl phenylacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9100000000-7b94fa1c0e04006274da | Spectrum | Predicted GC-MS | 3-Methylbutyl 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-6590000000-bb9cfca828b7f5c68b69 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00xr-9400000000-a769e0febe549cb0ea51 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0596-9100000000-c49ac49875e000f91a41 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0aor-4890000000-aceaf35cdcb85a388b19 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00kr-4910000000-d75cee5bc4d26d0a8e54 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-9600000000-16a9bb04082887a57299 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-4490000000-96cf991d695664c46850 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9200000000-03a96d2d9f261354a9b7 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9100000000-8034e3141f1f3f3bb045 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-9010000000-d4ee3921d3e51b60cd69 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052f-9220000000-a75b3fb63e8f0e185198 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-c1864e10f5f9059dc7ff | Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 7318 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 7600 |
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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 | HMDB35008 |
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CRC / DFC (Dictionary of Food Compounds) ID | FDG02-B:JFO82-T |
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EAFUS ID | 1842 |
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Dr. Duke ID | ISOAMYL-PHENYLACETATE |
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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 | rw1011171 |
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SuperScent ID | 7600 |
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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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jasmine |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| mango |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| sweet |
- 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.
| cocoa |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| 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.
| castoreum |
- 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.
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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