Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:53 UTC |
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Update date | 2019-11-26 03:05:42 UTC |
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Primary ID | FDB011898 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 4-Methoxybenzyl acetate |
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Description | 4-Methoxybenzyl acetate, also known as anisyl acetate, 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 acetate is a sweet, almond, and balsam tasting compound. 4-Methoxybenzyl acetate has been detected, but not quantified in, fruits and herbs and spices. This could make 4-methoxybenzyl acetate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-Methoxybenzyl acetate. |
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CAS Number | 104-21-2 |
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Structure | |
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Synonyms | Synonym | Source |
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4-Methoxybenzyl acetic acid | Generator | Anisyl acetate | MeSH | 4-Methoxybenzenemethanol, acetate | HMDB | 4-Methoxybenzenenemethyl acetate | HMDB | Acetic acid P-methoxybenzyl ester | HMDB | Anisyl acetate, P-isomer | HMDB | Benzenemethanol, 4-methoxy-, 1-acetate | HMDB | Benzenemethanol, 4-methoxy-, acetate | HMDB | Benzyl alcohol, P-methoxy-, acetate | HMDB | Benzyl alcohol, P-methoxy-, acetate (8ci) | HMDB | Cassie ketone | HMDB | FEMA 2098 | HMDB | P-Methoxybenzyl acetate | HMDB | P-Methoxybenzyl alcohol acetate | HMDB | (4-Methoxyphenyl)methyl acetic acid | Generator | 4-Methoxybenzyl acetate | biospider | Acetic acid p-methoxybenzyl ester | biospider | Anisyl acetate, p-isomer | biospider | Benzyl alcohol, p-methoxy-, acetate | biospider | Benzyl alcohol, p-methoxy-, acetate (8CI) | biospider | Methoxybenzyl acetate, p- | biospider | P-methoxybenzyl acetate | biospider | P-methoxybenzyl alcohol acetate | biospider |
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Predicted Properties | |
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Chemical Formula | C10H12O3 |
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IUPAC name | (4-methoxyphenyl)methyl acetate |
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InChI Identifier | InChI=1S/C10H12O3/c1-8(11)13-7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3 |
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InChI Key | HFNGYHHRRMSKEU-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=CC=C(COC(C)=O)C=C1 |
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Average Molecular Weight | 180.2005 |
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Monoisotopic Molecular Weight | 180.07864425 |
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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 | |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Role | 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 66.65%; H 6.71%; O 26.64% | DFC |
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Melting Point | 84 oC | |
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Boiling Point | Bp12 135-136° | 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 | 4-Methoxybenzyl acetate, non-derivatized, GC-MS Spectrum | splash10-00di-4900000000-60ea4405cfb2f971c2dd | Spectrum | GC-MS | 4-Methoxybenzyl acetate, non-derivatized, GC-MS Spectrum | splash10-00di-5900000000-085e2f064c20eae3deb2 | Spectrum | GC-MS | 4-Methoxybenzyl acetate, non-derivatized, GC-MS Spectrum | splash10-00di-1900000000-158d3ed1444b4191bc5c | Spectrum | GC-MS | 4-Methoxybenzyl acetate, non-derivatized, GC-MS Spectrum | splash10-00di-7900000000-30a71b31d69064484197 | Spectrum | GC-MS | 4-Methoxybenzyl acetate, non-derivatized, GC-MS Spectrum | splash10-00di-4900000000-60ea4405cfb2f971c2dd | Spectrum | GC-MS | 4-Methoxybenzyl acetate, non-derivatized, GC-MS Spectrum | splash10-00di-5900000000-085e2f064c20eae3deb2 | Spectrum | GC-MS | 4-Methoxybenzyl acetate, non-derivatized, GC-MS Spectrum | splash10-00di-1900000000-158d3ed1444b4191bc5c | Spectrum | GC-MS | 4-Methoxybenzyl acetate, non-derivatized, GC-MS Spectrum | splash10-00di-7900000000-30a71b31d69064484197 | Spectrum | Predicted GC-MS | 4-Methoxybenzyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-006x-9700000000-4ff8ed1586ef7fbda935 | Spectrum | Predicted GC-MS | 4-Methoxybenzyl acetate, 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 | splash10-001i-0900000000-e6e0d4007d8cd8ad5377 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-1900000000-bd70bfff756ff82607a1 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9800000000-b47a093be4637bc60f11 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-2900000000-d5377ab68bb869335140 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-2900000000-edc6b18cddc0dd80b7d8 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9700000000-7654fc3bc3f7e66b9aa9 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-3900000000-38be237e8c042073bd27 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-7900000000-4e918a5d918c62a45260 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004l-9100000000-cc2d7e055213a471ffdc | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-9000000000-c01bbbf5bed889264ddb | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9000000000-c01bbbf5bed889264ddb | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0abc-9200000000-93371c7927d83c541924 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 7410 |
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ChEMBL ID | CHEMBL3184606 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 7695 |
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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 | HMDB33761 |
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CRC / DFC (Dictionary of Food Compounds) ID | HHX13-K:HBP98-J |
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EAFUS ID | 233 |
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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 | rw1001291 |
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SuperScent ID | 7695 |
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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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creamy |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| coumarin |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| vanilla |
- 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.
| cherry |
- 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.
| plum |
- 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.
| almond |
- 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.
| powdery |
- 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.
| fruity |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| tonka |
- 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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