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 | It is used extensively in food flavouring |
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CAS Number | 122-91-8 |
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Structure | |
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Synonyms | Synonym | Source |
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(4-Methoxyphenyl)methyl formic acid | Generator | 4-Methoxybenzenemethyl formate | HMDB | Anisyl alcohol, formate | HMDB | Anisyl formate | HMDB | Anisyl methanoate | HMDB | Benzenemethanol, 4-methoxy-, 1-formate | HMDB | Benzenemethanol, 4-methoxy-, formate | HMDB | Benzyl alcohol, p-methoxy-, formate | HMDB | Benzyl alcohol, p-methoxy-, formate (8ci) | HMDB | FEMA 2101 | HMDB | p-Anisyl formate | HMDB | p-Methoxybenzyl alcohol, formate | HMDB | p-Methoxybenzyl formate | HMDB | p-Methoxybenzyl methanoate | HMDB | 4-Methoxybenzyl formate | db_source | Benzyl alcohol, p-methoxy-, formate (8CI) | biospider | Methoxybenzyl methanoate, p- | biospider | P-anisyl formate | biospider | P-methoxybenzyl alcohol, formate | biospider | P-methoxybenzyl formate | biospider | P-Methoxybenzyl methanoate | HMDB |
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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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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 65.05%; H 6.07%; O 28.88% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp 100° | 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 | d 0.14 | DFC |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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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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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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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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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.
| anisic |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| vanilla |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| seaweed |
- 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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