Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:04:56 UTC |
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Update date | 2020-02-24 19:10:22 UTC |
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Primary ID | FDB001371 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Benzyl propionate |
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Description | Benzyl propionate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. Benzyl propionate is a sweet, apple, and balsam tasting compound. Benzyl propionate has been detected, but not quantified in, muskmelons (Cucumis melo). This could make benzyl propionate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Benzyl propionate. |
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CAS Number | 122-63-4 |
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Structure | |
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Synonyms | Synonym | Source |
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Benzyl propionic acid | Generator | Benzyl N-propionate | HMDB | Benzyl propanoate | HMDB | Benzyl propionate (natrual) | HMDB | Enzyl N-propionate | HMDB | FEMA 2150 | HMDB | Phenylmethyl propanoate | HMDB | Phenylmethyl propionate | HMDB | Propanoic acid, phenylmethyl ester | HMDB | Propionic acid, benzyl ester | HMDB | Propionic acid, benzyl ester (6ci,7ci,8ci) | HMDB | Benzyl propanoic acid | Generator | Benzyl n-propionate | biospider | Benzyl propionate | db_source | Enzyl n-propionate | biospider | Propionic acid, benzyl ester (6CI,7CI,8CI) | biospider |
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Predicted Properties | |
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Chemical Formula | C10H12O2 |
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IUPAC name | benzyl propanoate |
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InChI Identifier | InChI=1S/C10H12O2/c1-2-10(11)12-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3 |
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InChI Key | VHOMAPWVLKRQAZ-UHFFFAOYSA-N |
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Isomeric SMILES | CCC(=O)OCC1=CC=CC=C1 |
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Average Molecular Weight | 164.2011 |
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Monoisotopic Molecular Weight | 164.083729628 |
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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
- 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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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Liquid | |
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Physical Description | Not Available | |
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Mass Composition | C 73.15%; H 7.37%; O 19.49% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp 222° | 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 | d15.5 1.04 | DFC |
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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 | Benzyl propionate, non-derivatized, GC-MS Spectrum | splash10-0a4l-9400000000-f4b445308e65b99d86be | Spectrum | GC-MS | Benzyl propionate, non-derivatized, GC-MS Spectrum | splash10-0a4l-7900000000-109613ef09be02e42d1a | Spectrum | GC-MS | Benzyl propionate, non-derivatized, GC-MS Spectrum | splash10-0a4l-9700000000-01d3d763e4951c304848 | Spectrum | GC-MS | Benzyl propionate, non-derivatized, GC-MS Spectrum | splash10-054o-9300000000-a80032bb114fcc1ab469 | Spectrum | GC-MS | Benzyl propionate, non-derivatized, GC-MS Spectrum | splash10-0a4l-9400000000-f4b445308e65b99d86be | Spectrum | GC-MS | Benzyl propionate, non-derivatized, GC-MS Spectrum | splash10-0a4l-7900000000-109613ef09be02e42d1a | Spectrum | GC-MS | Benzyl propionate, non-derivatized, GC-MS Spectrum | splash10-0a4l-9700000000-01d3d763e4951c304848 | Spectrum | GC-MS | Benzyl propionate, non-derivatized, GC-MS Spectrum | splash10-054o-9300000000-a80032bb114fcc1ab469 | Spectrum | Predicted GC-MS | Benzyl propionate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9000000000-22008ecff63150eecc43 | Spectrum | Predicted GC-MS | Benzyl propionate, 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 | splash10-014i-4900000000-195744221b14d0e4b3bc | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9500000000-153742e483a92ea04598 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a6r-9000000000-98c0a5085b9a5550d216 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-08fr-5900000000-5871d9a5bff2968a1f72 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9600000000-6d1187842ba9653c9f5c | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a6r-9100000000-da647bb2b51e7cf12c0c | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a6r-6900000000-bfa64bec85df93eaf655 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0adi-9400000000-8b19406ece0bc5fe091f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004l-9000000000-a599fbfd0f6132fb9b47 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-9200000000-4b7109f1dd5289327d3b | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9000000000-b93d010869510eefd6df | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-c0dd3298f33d82a756b4 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 28960 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 31219 |
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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 | HMDB30063 |
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CRC / DFC (Dictionary of Food Compounds) ID | DFP47-D:BZT26-E |
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EAFUS ID | 333 |
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Dr. Duke ID | BENZYL-PROPIONATE |
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BIGG ID | Not Available |
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KNApSAcK ID | C00034453 |
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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 | rw1001771 |
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SuperScent ID | 31219 |
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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 | irritant | | | 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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jasmine |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| apple |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| banana |
- 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
| jam |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| strawberry |
- 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.
| fruity |
- 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.
| jasmin |
- 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.
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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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