Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:48 UTC |
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Update date | 2015-07-20 23:00:38 UTC |
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Primary ID | FDB013593 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 4-Methoxybenzyl propanoate |
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Description | 4-Methoxybenzyl propanoate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. 4-Methoxybenzyl propanoate is an anisic, cherry, and fruity tasting compound. Based on a literature review very few articles have been published on 4-Methoxybenzyl propanoate. |
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CAS Number | 7549-33-9 |
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Structure | |
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Synonyms | Synonym | Source |
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4-Methoxybenzyl propanoic acid | Generator | 4-Methoxybenzenemethanol propanoate | HMDB | 4-Methoxybenzenemethyl propanoate | HMDB | 4-Methoxybenzyl propionate | HMDB | Anisyl propionate | HMDB | Benzenemethanol, 4-methoxy-, 1-propanoate | HMDB | Benzenemethanol, 4-methoxy-, propanoate | HMDB | Benzyl alcohol, P-methoxy-, propionate | HMDB | Benzyl alcohol, P-methoxy-, propionate (8ci) | HMDB | FEMA 2102 | HMDB | P-Methoxybenzyl propionate | HMDB | Propionic acid, P-methoxybenzyl ester | HMDB | Propionic acid, P-methoxybenzyl ester (6ci) | HMDB | (4-Methoxyphenyl)methyl propanoic acid | Generator | 4-Methoxybenzyl propanoate | db_source | Benzyl alcohol, p-methoxy-, propionate | biospider | Benzyl alcohol, p-methoxy-, propionate (8CI) | biospider | P-methoxybenzyl propionate | biospider | Propionic acid, p-methoxybenzyl ester | biospider | Propionic acid, p-methoxybenzyl ester (6CI) | biospider |
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Predicted Properties | |
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Chemical Formula | C11H14O3 |
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IUPAC name | (4-methoxyphenyl)methyl propanoate |
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InChI Identifier | InChI=1S/C11H14O3/c1-3-11(12)14-8-9-4-6-10(13-2)7-5-9/h4-7H,3,8H2,1-2H3 |
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InChI Key | YWIJRJQYADFRTL-UHFFFAOYSA-N |
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Isomeric SMILES | CCC(=O)OCC1=CC=C(OC)C=C1 |
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Average Molecular Weight | 194.2271 |
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Monoisotopic Molecular Weight | 194.094294314 |
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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
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Alkyl aryl ether
- Carboxylic acid ester
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Ether
- Organic oxygen compound
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- 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 - 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 68.02%; H 7.26%; O 24.71% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp 277° | 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 1.08 | DFC |
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Refractive Index | n20D 1.5490 | 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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Predicted GC-MS | 4-Methoxybenzyl propanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-5900000000-60430b49d611f25a5cfc | Spectrum | Predicted GC-MS | 4-Methoxybenzyl propanoate, 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 | splash10-0002-3900000000-ace5745ed1bae6e50826 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9600000000-ec642a88642b777cd1cf | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9400000000-7201d1dda811e68473ae | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-052f-4900000000-8d41837b455d4281466c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-6900000000-34cbabdd6d6ffb735863 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9400000000-15ab62bbb60c6f196ebc | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-9000000000-a18665b48b96b6efae4c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9000000000-91f1bc5d9d66b11084c6 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05fr-9100000000-2f92351ffdeaea9230e8 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-1900000000-358bba4917b9ec9516e3 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-4900000000-91a295f8c4b113ff150b | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0096-9400000000-815b34d380ea5e9ac43b | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 55343 |
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ChEMBL ID | CHEMBL3188412 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 61417 |
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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 | HMDB34990 |
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CRC / DFC (Dictionary of Food Compounds) ID | HHX13-K:JFN17-Y |
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EAFUS ID | 238 |
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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 | rw1033771 |
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SuperScent ID | 61417 |
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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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vanilla |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| herbal |
- 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.
| anisic |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| cherry |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| peach |
- 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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