| Record Information |
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| Version | 1.0 |
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| Creation date | 2018-05-02 12:17:46 UTC |
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| Update date | 2018-05-04 14:23:30 UTC |
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| FoodComEx ID | PC001188 |
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| FoodDB Record | FDB012004 |
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| Chemical Information |
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| Name | Ethyl gallate |
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| Description | Occurs, inter alia, in Indian gooseberry (Phyllanthus emblica). Ethyl gallate is found in many foods, some of which are grape wine, fruits, guava, and vinegar. |
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| CAS Number | 831-61-8 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 3,4,5-Trihydroxybenzoic acid ethyl ester | biospider | | Ethyl 3,4,5-trihydroxybenzoate | db_source | | Ethyl gallate | db_source | | Ethylgallate | biospider | | Gallic acid ethyl ester | biospider | | NIPA 48 | biospider | | Nipagallin a | biospider | | Phyllemblin | db_source | | Progallin A | biospider |
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| Chemical Formula | C9H10O5 |
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| IUPAC name | ethyl 3,4,5-trihydroxybenzoate |
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| InChI Identifier | InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3 |
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| InChI Key | VFPFQHQNJCMNBZ-UHFFFAOYSA-N |
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| Isomeric SMILES | CCOC(=O)C1=CC(O)=C(O)C(O)=C1 |
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| Average Molecular Weight | 198.174 |
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| Monoisotopic Molecular Weight | 198.052823422 |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid. |
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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 | Benzoic acids and derivatives |
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| Direct Parent | Galloyl esters |
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| Alternative Parents | |
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| Substituents | - Galloyl ester
- P-hydroxybenzoic acid alkyl ester
- M-hydroxybenzoic acid ester
- P-hydroxybenzoic acid ester
- Benzoate ester
- Benzenetriol
- Pyrogallol derivative
- Benzoyl
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Polyol
- Organooxygen compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | |
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| Physico-Chemical Properties - Experimental |
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| Property | Value | Reference |
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| Experimental logP | 1.30 | HANSCH,C ET AL. (1995) |
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| Experimental Water Solubility | Not Available | |
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| Melting Point | Mp 160-162° (anhyd.) | DFC |
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| Foods of Origin |
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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Production Data |
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| Production Method | commercial |
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| Production Method Reference | Not Available |
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| Production Method Reference File | Not Available |
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| Quantity Available | 1 to 2 mg |
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| Delivery Time | 2 weeks |
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| Storage Form | powder |
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| Storage Conditions | RT |
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| Stability | Not Available |
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| Purity | unknown |
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| Spectra |
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| Spectral Data Upon Request | Not Available |
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| Provider Information |
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| Contact Name | Contact Institution | Contact Email |
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| Augustin Scalbert | International Agency for Research on Cancer (IARC), Biomarkers Group, 150 cours Albert Thomas, Lyon, FR, 69372 | scalberta@iarc.fr |
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| Commercial Vendors |
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| AKSci | G325 |
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| Toronto Research Chemicals | E918320 |
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