| 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-Methoxybenzyl 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-Methoxyphenyl)methyl formic acid | Generator | | 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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