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 | 2018-05-29 01:06:25 UTC |
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Primary ID | FDB013596 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 4-Methoxybenzyl formate |
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Description | 4-Methoxybenzyl formate 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 formate is an anisic, floral, and fruity tasting compound. Based on a literature review very few articles have been published on 4-Methoxybenzyl formate. |
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CAS Number | 122-91-8 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C9H10O3 |
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IUPAC name | (4-methoxyphenyl)methyl formate |
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InChI Identifier | InChI=1S/C9H10O3/c1-11-9-4-2-8(3-5-9)6-12-7-10/h2-5,7H,6H2,1H3 |
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InChI Key | XPDORSROGAZEGY-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=CC=C(COC=O)C=C1 |
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Average Molecular Weight | 166.1739 |
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Monoisotopic Molecular Weight | 166.062994186 |
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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 | Source: Biological location: |
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Role | Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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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 formate, non-derivatized, GC-MS Spectrum | splash10-00di-5900000000-f68b828805d0c2f3d9f5 | Spectrum | GC-MS | 4-Methoxybenzyl formate, non-derivatized, GC-MS Spectrum | splash10-00di-5900000000-f68b828805d0c2f3d9f5 | Spectrum | Predicted GC-MS | 4-Methoxybenzyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-5900000000-1866beafe3c175931f8f | Spectrum | Predicted GC-MS | 4-Methoxybenzyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 4-Methoxybenzyl formate, 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-0900000000-6043969543b1484d743c | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0900000000-4deee74ccd8020fddde9 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-7900000000-1cbb8bf05506323b20d2 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-397f4bc91ac8a508cb3c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0900000000-257c52296452d3e57094 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a6s-6900000000-86493b8530cac889e118 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-2900000000-9c890e71bd236cfee16f | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00dl-8900000000-42ef88352dc418ece288 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00bc-9200000000-aacd805f9191be02083b | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-9200000000-5dbf60a1edea5b952279 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9000000000-5c700f5514b3a11849d7 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-2900000000-7cd578e629d54ed9efdc | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 55013 |
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ChEMBL ID | CHEMBL3188181 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 61054 |
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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 | HMDB34993 |
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CRC / DFC (Dictionary of Food Compounds) ID | HHX13-K:JFN23-X |
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EAFUS ID | 236 |
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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 | rw1020891 |
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SuperScent ID | Not Available |
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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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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 | |
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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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