Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:37 UTC |
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Update date | 2019-11-26 03:04:54 UTC |
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Primary ID | FDB011406 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Phenylmethyl butanoate |
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Description | Phenylmethyl butanoate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. Phenylmethyl butanoate is an apricot, berry, and butter tasting compound. Phenylmethyl butanoate has been detected, but not quantified in, several different foods, such as green tea, black tea, fruits, red tea, and teas (Camellia sinensis). This could make phenylmethyl butanoate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Phenylmethyl butanoate. |
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CAS Number | 103-37-7 |
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Structure | |
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Synonyms | Synonym | Source |
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Phenylmethyl butanoic acid | Generator | Benzyl butanoate | HMDB | Benzyl butyrate | HMDB | Benzyl N-butanoate | HMDB | Benzyl N-butyrate | HMDB | Benzyl-N-butyrate | HMDB | Benzylester kyseliny maselne | HMDB | Benzylsuccinate | HMDB | Butanoic acid, benzyl ester | HMDB | Butanoic acid, phenylmethyl ester | HMDB | Butyric acid, benzyl ester | HMDB | FEMA 2140 | HMDB | N-Butyric acid benzyl ester | HMDB | Phenylmethyl butyrate | HMDB | Benzyl butanoic acid | Generator | Benzyl n-butanoate | biospider | Benzyl n-butyrate | biospider | Benzyl-n-butyrate | biospider | N-butyric acid benzyl ester | biospider | Phenylmethyl butanoate | db_source |
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Predicted Properties | |
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Chemical Formula | C11H14O2 |
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IUPAC name | benzyl butanoate |
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InChI Identifier | InChI=1S/C11H14O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3 |
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InChI Key | VONGZNXBKCOUHB-UHFFFAOYSA-N |
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Isomeric SMILES | CCCC(=O)OCC1=CC=CC=C1 |
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Average Molecular Weight | 178.2277 |
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Monoisotopic Molecular Weight | 178.099379692 |
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Classification |
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Description | Belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. |
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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 | Benzyloxycarbonyls |
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Direct Parent | Benzyloxycarbonyls |
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Alternative Parents | |
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Substituents | - Benzyloxycarbonyl
- Fatty acid ester
- Fatty acyl
- 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 |
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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 74.13%; H 7.92%; O 17.95% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp3 91-92° | 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 | d204 1 | DFC |
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Refractive Index | n20D 1.4930 | 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 | Phenylmethyl butanoate, non-derivatized, GC-MS Spectrum | splash10-052f-9400000000-4eefa0ad170d4001c1c0 | Spectrum | GC-MS | Phenylmethyl butanoate, non-derivatized, GC-MS Spectrum | splash10-0a4l-8900000000-0f526f57eacec955c243 | Spectrum | GC-MS | Phenylmethyl butanoate, non-derivatized, GC-MS Spectrum | splash10-0006-9300000000-360016726e255d4d2859 | Spectrum | GC-MS | Phenylmethyl butanoate, non-derivatized, GC-MS Spectrum | splash10-052f-9400000000-4eefa0ad170d4001c1c0 | Spectrum | GC-MS | Phenylmethyl butanoate, non-derivatized, GC-MS Spectrum | splash10-0a4l-8900000000-0f526f57eacec955c243 | Spectrum | GC-MS | Phenylmethyl butanoate, non-derivatized, GC-MS Spectrum | splash10-0006-9300000000-360016726e255d4d2859 | Spectrum | Predicted GC-MS | Phenylmethyl butanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9000000000-80b2eac4bd47057d362b | Spectrum | Predicted GC-MS | Phenylmethyl 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 | splash10-004l-9800000000-49aa581b1925d3bbe209 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9100000000-4a4cde916787e572d1b7 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-386e89b556479b98563d | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00or-6900000000-03d864153d2fb0e01ac9 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0170-9300000000-e08a845e9a1bbdb9b195 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004l-9000000000-5e371f0c8d799c268fa4 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-9000000000-32906eeab0d9d2f55c5d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9000000000-5dba089e656e19d35bcc | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-94b88ae45ba520852cb7 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-056r-2900000000-deeadee3f3f8988cd58c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4r-9100000000-cc517953fc5c93f03b2f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-054o-9000000000-675df8981c82a0125615 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 7367 |
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ChEMBL ID | CHEMBL3183179 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 7650 |
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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 | HMDB33376 |
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CRC / DFC (Dictionary of Food Compounds) ID | HCX15-D:GOC88-V |
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EAFUS ID | 315 |
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Dr. Duke ID | BENZYL-BUTYRATE |
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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 | 103-37-7 |
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GoodScent ID | rw1022171 |
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SuperScent ID | 7650 |
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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 | Descriptor | ID | Definition | Reference |
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flavor | 48318 | A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell. | DUKE |
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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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plum |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| butter |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| cheese |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| jasmine |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| apricot |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| berry |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| peach |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| pear |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| fresh |
- 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.
| jasmin |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| logenberry |
- 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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