Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:19 UTC |
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Update date | 2015-07-20 22:35:46 UTC |
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Primary ID | FDB010834 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Glycerol tripropanoate |
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Description | Glycerol tripropanoate, also known as glycerol tripropionic acid or 1,2,3-tripropanoylglycerol, belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Based on a literature review a significant number of articles have been published on Glycerol tripropanoate. |
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CAS Number | 139-45-7 |
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Structure | |
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Synonyms | Synonym | Source |
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1,2,3-Propanetriol tripropanoate | ChEBI | 1,2,3-Tripropanoylglycerol | ChEBI | 2,3-Di(propanoyloxy)propyl propanoate | ChEBI | Glycerine tripropionate | ChEBI | Glycerol tripropionate | ChEBI | Glyceryl tripropanoate | ChEBI | Glyceryl tripropionate | ChEBI | Tripropionylglycerol | ChEBI | 1,2,3-Propanetriol tripropanoic acid | Generator | 2,3-Di(propanoyloxy)propyl propanoic acid | Generator | Glycerine tripropionic acid | Generator | Glycerol tripropionic acid | Generator | Glyceryl tripropanoic acid | Generator | Glyceryl tripropionic acid | Generator | Glycerol tripropanoic acid | Generator | 1,2,3-Propanetriol tripropanoate, 9ci | HMDB | 1,2,3-Propanetriol, 1,2,3-tripropanoate | HMDB | 1,2,3-Propanetriol, tripropanoate | HMDB | 1,2,3-Propanetriol, tripropionate | HMDB | 2,3-Bis(propionyloxy)propyl propionate | HMDB | FEMA 3286 | HMDB | Propionic acid triglyceride | HMDB | Propionin, tri- (8ci) | HMDB | Tri-propionin | HMDB | Tripropionin | HMDB | Tripropionin, 8ci | HMDB | Tripropionine | HMDB | 1,2,3-Propanetriol tripropanoate, 9CI | db_source | Propionin, tri- | biospider | Propionin, tri- (8CI) | biospider | Tripropionin, 8CI | db_source |
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Predicted Properties | |
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Chemical Formula | C12H20O6 |
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IUPAC name | 1,3-bis(propanoyloxy)propan-2-yl propanoate |
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InChI Identifier | InChI=1S/C12H20O6/c1-4-10(13)16-7-9(18-12(15)6-3)8-17-11(14)5-2/h9H,4-8H2,1-3H3 |
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InChI Key | YZWRNSARCRTXDS-UHFFFAOYSA-N |
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Isomeric SMILES | CCC(=O)OCC(COC(=O)CC)OC(=O)CC |
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Average Molecular Weight | 260.2836 |
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Monoisotopic Molecular Weight | 260.125988372 |
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Classification |
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Description | Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Glycerolipids |
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Sub Class | Triradylcglycerols |
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Direct Parent | Triacylglycerols |
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Alternative Parents | |
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Substituents | - Triacyl-sn-glycerol
- Tricarboxylic acid or derivatives
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Health effect: |
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Disposition | Route of exposure: Biological location: Source: |
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Process | Naturally occurring process: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties |
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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 55.37%; H 7.74%; O 36.88% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp20 176-177° | DFC |
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Experimental Water Solubility | 3.07 mg/mL at 37 oC | FUNASAKI,N et al. (1976) |
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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 | d2018 1.1 | DFC |
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Refractive Index | n20D 1.4339 | DFC |
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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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GC-MS | Glycerol tripropanoate, non-derivatized, GC-MS Spectrum | splash10-0a4i-9400000000-a0a6aa29bbc356c63931 | Spectrum | GC-MS | Glycerol tripropanoate, non-derivatized, GC-MS Spectrum | splash10-0a4i-9000000000-395760d45c9442f98c2e | Spectrum | GC-MS | Glycerol tripropanoate, non-derivatized, GC-MS Spectrum | splash10-0a4i-9400000000-a0a6aa29bbc356c63931 | Spectrum | GC-MS | Glycerol tripropanoate, non-derivatized, GC-MS Spectrum | splash10-0a4i-9000000000-395760d45c9442f98c2e | Spectrum | Predicted GC-MS | Glycerol tripropanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Glycerol tripropanoate, 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 | splash10-004i-0090000000-e255af8673c1a3e6e2ae | 2017-10-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0090000000-e255af8673c1a3e6e2ae | 2017-10-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01p9-0970000000-26256e73865319ca134d | 2017-10-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0090000000-96e4787f4c0ad9f15067 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0090000000-96e4787f4c0ad9f15067 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-0090000000-96e4787f4c0ad9f15067 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0090000000-4239986e4d797ec22e1a | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0090000000-4239986e4d797ec22e1a | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0166-9990000000-90e8990e72debe46c819 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0390000000-7f3b56ccd60cd915e83a | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03gi-1930000000-c26c1f2e4117623b8e6b | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01si-4900000000-5cbb9368e934ac8a946d | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0090000000-edd8de00dc3985168e09 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0090000000-edd8de00dc3985168e09 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01p9-1970000000-ca5c9d27b429369bcb94 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-2940000000-9db7ce1eb8c921cb0c15 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9400000000-5b0b726f9f9ccb185dc6 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-9400000000-134c271f572496e02094 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 8433 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 8763 |
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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 | HMDB32857 |
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CRC / DFC (Dictionary of Food Compounds) ID | FOY57-G:FOY57-G |
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EAFUS ID | 1525 |
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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 | rw1025161 |
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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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oily |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| chemical |
- 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 | 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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