Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:56 UTC |
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Update date | 2019-11-26 03:05:56 UTC |
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Primary ID | FDB012003 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Propyl gallate |
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Description | Antioxidant used in foods especies animal fats and vegetable oils. Synergistic with other antioxidants such as Butylated hydroxyanisole DNB28-K and 2,6-Di-tert-butyl-4-methylphenol HCH42-H. Especies effective with polyunsaturated fats. Indirect food additive arising from paper or board packaging, adhesives and food contact polymers
Propyl gallate is an anti-oxidant. It protects against oxidation by hydrogen peroxide and oxygen free radicals, in a catalytic manner similar to superoxide dismutase.; Propyl gallate, or propyl 3,4,5-trihydroxybenzoate is an ester formed by the condensation of gallic acid and propanol. It is an antioxidant added to foods containing oils and fats to prevent oxidation.[citation needed] As a food additive, it is used under the E number E310. Propyl gallate is found in corn. |
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CAS Number | 121-79-9 |
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Structure | |
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Synonyms | Synonym | Source |
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Propyl gallic acid | Generator | Gallate, propyl | MeSH | 3,4,5-Trihydroxybenzene-1-propylcarboxylate | HMDB | 3,4,5-Trihydroxybenzoic acid N-propyl ester | HMDB | 3,4,5-Trihydroxybenzoic acid propyl ester | HMDB | 3,4,5-Trihydroxybenzoic acid, propyl ester | HMDB | Benzoic acid, 3,4,5-trihydroxy-, propyl ester | HMDB | e310 | HMDB | FEMA 2947 | HMDB | Gallic acid N-propyl ester | HMDB | Gallic acid propyl ester | HMDB | Gallic acid, propyl ester | HMDB | N-Propyl 3,4,5-trihydroxybenzoate | HMDB | N-Propyl ester OF 3,4,5-trihydroxybenzoic acid | HMDB | N-Propyl gallate | HMDB | N-Propyl-3,4,5-trihydroxybenzoate | HMDB | N-Propyl-gallate | HMDB | Nipa 49 | HMDB | Nipagallin P | HMDB | Nipanox S 1 | HMDB | PG | HMDB | pro Gallin P | HMDB | Progallin P | HMDB | Propyl 3,4,5-trihydroxybenzoate | HMDB | Propyl galiate | HMDB | Propyl gallate (NF) | HMDB | Propylester kyseliny gallove | HMDB | Sustane PG | HMDB | Tenox PG | HMDB | Propyl gallate | KEGG | N-Propyl gallic acid | Generator | 3,4,5-Trihydroxybenzoic acid n-propyl ester | biospider | E310 | db_source | Gallic acid n-propyl ester | biospider | n-Propyl 3,4,5-trihydroxybenzoate | biospider | n-Propyl ester of 3,4,5-trihydroxybenzoic acid | biospider | N-propyl gallate | biospider | n-Propyl-3,4,5-Trihydroxybenzoate | biospider | N-propyl-gallate | biospider | Nipagallin p | biospider | Pro gallin p | biospider | Progallin p | biospider |
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Predicted Properties | |
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Chemical Formula | C10H12O5 |
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IUPAC name | propyl 3,4,5-trihydroxybenzoate |
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InChI Identifier | InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3 |
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InChI Key | ZTHYODDOHIVTJV-UHFFFAOYSA-N |
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Isomeric SMILES | CCCOC(=O)C1=CC(O)=C(O)C(O)=C1 |
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Average Molecular Weight | 212.1993 |
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Monoisotopic Molecular Weight | 212.068473494 |
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Classification |
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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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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Role | Industrial application: 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 56.60%; H 5.70%; O 37.70% | DFC |
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Melting Point | Mp 150° (147-148°) | DFC |
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Boiling Point | Not Available | |
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Experimental Water Solubility | 3.5 mg/mL at 25 oC | MERCK INDEX (1996) |
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Experimental logP | 1.80 | HANSCH,C ET AL. (1995) |
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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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EI-MS | Mass Spectrum (Electron Ionization) | splash10-0uk9-2910000000-9f307d16268eddd77840 | 2014-09-20 | View Spectrum | GC-MS | Propyl gallate, 3 TMS, GC-MS Spectrum | splash10-003r-1591200000-83ddc9d65f8d1fc4dc59 | Spectrum | GC-MS | Propyl gallate, non-derivatized, GC-MS Spectrum | splash10-003r-1591200000-83ddc9d65f8d1fc4dc59 | Spectrum | Predicted GC-MS | Propyl gallate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0udi-3900000000-21920ec0bc1944203acd | Spectrum | Predicted GC-MS | Propyl gallate, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0300-3009200000-4c9cb5458fd589cfb9f5 | Spectrum | Predicted GC-MS | Propyl gallate, 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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MS/MS | LC-MS/MS Spectrum - 75V, Positive | splash10-004u-1900000000-2c928c0529e1e856b4cf | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 90V, Positive | splash10-020c-2900000000-6126b5c9249291690c34 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 75V, Negative | splash10-004u-1900000000-3c677dc5e935ac8b92a7 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 90V, Negative | splash10-020c-2900000000-0f7125c76f6115f1a362 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 30V, Negative | splash10-03di-0490000000-801c27e3621d93ec37c1 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 15V, Negative | splash10-03di-0190000000-b3af9cab9a755c2515e0 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 45V, Negative | splash10-0400-0920000000-ee4ea381c88a5b7f07e3 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 60V, Negative | splash10-004r-1900000000-fdda012f6b2915b52dde | 2021-09-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-3590000000-e327edc472bde7205749 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0f6x-9610000000-d6337dfac07ea957e6da | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f6x-9700000000-019f1f6b94c68335f988 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-1490000000-ff8794d740e2004569ea | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-016r-1910000000-1acf485109a5d1fc39e6 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0fvi-3900000000-6045394c44a28e539509 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0690000000-f4a4482ba53c556490b7 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0w90-1910000000-a11c00d19f2bc9ffbcde | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uxr-5900000000-7756697004244c98da58 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0090000000-a3bb7cbc13a749439d3c | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0j4i-0930000000-524d0f46faeeb372fe28 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-016s-9500000000-3ed22349cc0c3913984e | 2021-09-23 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 13C NMR Spectrum (1D, 25.16 MHz, D2O, experimental) | | Spectrum |
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External Links |
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ChemSpider ID | 4778 |
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ChEMBL ID | CHEMBL7983 |
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KEGG Compound ID | C11155 |
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Pubchem Compound ID | 4947 |
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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 | HMDB33835 |
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CRC / DFC (Dictionary of Food Compounds) ID | BFL35-I:HCL42-B |
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EAFUS ID | 3219 |
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Dr. Duke ID | N-PROPYL-GALLATE |
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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 | rw1034121 |
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SuperScent ID | Not Available |
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Wikipedia ID | Propyl_3,4,5-trihydroxybenzoate |
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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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bland |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| bitter |
- Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
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Files |
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MSDS | show |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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