Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:04:41 UTC |
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Update date | 2015-07-20 21:33:25 UTC |
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Primary ID | FDB000707 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Glycerol tribenzoate |
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Description | Glycerol tribenzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Glycerol tribenzoate is a balsamic, benzophenone, and clean tasting compound. Based on a literature review very few articles have been published on Glycerol tribenzoate. |
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CAS Number | 614-33-5 |
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Structure | |
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Synonyms | Synonym | Source |
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Glycerol tribenzoic acid | Generator | 1,2,3-Propanetriol, 1,2,3-tribenzoate | HMDB | 1,2,3-Propanetriol, tribenzoate | HMDB | FEMA 3398 | HMDB | Glycerol, tribenzoate | HMDB | Glyceryl tribenzoate | HMDB | Mollit b | HMDB | Plastic a | HMDB | Tribenzoin | HMDB | Uniplex 260 | HMDB | 1,3-Bis(benzoyloxy)propan-2-yl benzoic acid | Generator | Glycerol tribenzoate | db_source |
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Predicted Properties | |
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Chemical Formula | C24H20O6 |
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IUPAC name | 2,3-bis(benzoyloxy)propyl benzoate |
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InChI Identifier | InChI=1S/C24H20O6/c25-22(18-10-4-1-5-11-18)28-16-21(30-24(27)20-14-8-3-9-15-20)17-29-23(26)19-12-6-2-7-13-19/h1-15,21H,16-17H2 |
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InChI Key | HIZCTWCPHWUPFU-UHFFFAOYSA-N |
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Isomeric SMILES | O=C(OCC(COC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1)C1=CC=CC=C1 |
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Average Molecular Weight | 404.412 |
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Monoisotopic Molecular Weight | 404.125988372 |
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Classification |
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Description | Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic 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 | Benzoic acid esters |
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Alternative Parents | |
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Substituents | - Benzoate ester
- Tricarboxylic acid or derivatives
- Benzoyl
- Glycerolipid
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- 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 | Biological location: Source: |
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Role | Industrial application: |
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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 | Solid | |
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Physical Description | Not Available | |
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Mass Composition | C 71.28%; H 4.98%; O 23.74% | DFC |
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Melting Point | Mp 76° (72°) | DFC |
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Boiling Point | Not Available | |
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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 | 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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Predicted GC-MS | Glycerol tribenzoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0bu0-2950000000-0a51d4e2e2ad788e54c7 | Spectrum | Predicted GC-MS | Glycerol tribenzoate, 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 | splash10-0a59-0791700000-7ab08917e0ca8e89f453 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a59-0960100000-7e6dcc4911c0daf02002 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-2900000000-8ad6697419f8ef24b466 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0ul0-1950600000-7583715e2a82af3b4609 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-3920000000-987f57d149487b7dc666 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00b9-6900000000-9e41e7138d5edfbd5f66 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a59-0950200000-fa28f90d2355e95b48f3 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0910000000-5da4db96ff1207b62d43 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a6r-3900000000-c627a1f547fe4844e058 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00c0-2950200000-11502a3bb2a604c47eaf | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-05di-5900000000-a29aacbc5ead8411917d | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9200000000-fa75ef14c246b9769f02 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 55103 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 61156 |
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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 | HMDB29556 |
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CRC / DFC (Dictionary of Food Compounds) ID | BGV25-K:BFS71-Z |
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EAFUS ID | 1524 |
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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 | rw1025141 |
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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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plastic |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| benzophenone |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| balsamic |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| clean |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| green |
- 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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