Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:04:42 UTC |
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Update date | 2019-11-26 02:55:19 UTC |
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Primary ID | FDB000751 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Triacetin |
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Description | Triacetin, also known as enzactin or e 1518, 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. Thus, triacetin is considered to be a triradylglycerol. Based on a literature review a significant number of articles have been published on Triacetin. |
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CAS Number | 102-76-1 |
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Structure | |
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Synonyms | Synonym | Source |
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1,2,3-Propanetriol triacetate | ChEBI | 1,2,3-Propanetriyl triacetate | ChEBI | 1,2,3-Triacetoxypropane | ChEBI | 1,2,3-Triacetylglycerol | ChEBI | 2-(Acetyloxy)-1-[(acetyloxy)methyl]ethyl acetate | ChEBI | e 1518 | ChEBI | e-1518 | ChEBI | e1518 | ChEBI | Enzactin | ChEBI | Glycerin triacetate | ChEBI | Glycerol triacetate | ChEBI | Glyceryl triacetate | ChEBI | Triacetina | ChEBI | Triacetine | ChEBI | Triacetinum | ChEBI | Triacetyl glycerin | ChEBI | Triacetyl glycerine | ChEBI | Triacetylglycerol | ChEBI | 1,2,3-Propanetriol triacetic acid | Generator | 1,2,3-Propanetriyl triacetic acid | Generator | 2-(Acetyloxy)-1-[(acetyloxy)methyl]ethyl acetic acid | Generator | Glycerin triacetic acid | Generator | Glycerol triacetic acid | Generator | Glyceryl triacetic acid | Generator | 1,2,3-Propanetriol triacetate, 9ci | HMDB | 1,2,3-Propanetriol, 1,2,3-triacetate | HMDB | 1,2,3-Propanetriol, triacetate | HMDB | Acetic, 1,2,3-propanetriyl ester | HMDB | Blekin | HMDB | Enzacetin | HMDB | Estol 1581 | HMDB | Euzactin | HMDB | FEMA 2007 | HMDB | Fungacet | HMDB | Fungacetin | HMDB | Glycerol triacetate tributyrin | HMDB | Glyped | HMDB | Kesscoflex tra | HMDB | Kodaflex triacetin | HMDB | Motisil | HMDB | Propane-1,2,3-triyl triacetate | HMDB | Tri-acetin | HMDB | Triacetin (1,2,3-propanetriol triacetate) | HMDB | Triacetin (glycerol triacetate) | HMDB | Triacetin, 8ci, ban, inn, usan | HMDB | Triacetyl glycerol | HMDB | Vanay | HMDB | Triacetyl-glycerol | MeSH, HMDB | 1,2,3-Propanetriol triacetate, 9CI | db_source | Acetin, tri- | biospider | E1518 | db_source | Enzactin (TN) | biospider | propane-1,2,3-triyl triacetate | biospider | Triacetin | biospider | Triacetin (1,2,3-Propanetriol triacetate) | biospider | Triacetin (usp/inn) | biospider | Triacetin [inn] | biospider | Triacetin, 8CI, BAN, INN, USAN | db_source |
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Predicted Properties | |
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Chemical Formula | C9H14O6 |
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IUPAC name | 1,3-bis(acetyloxy)propan-2-yl acetate |
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InChI Identifier | InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3 |
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InChI Key | URAYPUMNDPQOKB-UHFFFAOYSA-N |
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Isomeric SMILES | CC(=O)OCC(COC(C)=O)OC(C)=O |
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Average Molecular Weight | 218.2039 |
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Monoisotopic Molecular Weight | 218.07903818 |
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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 | |
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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 | Biological role: Industrial application: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Liquid | |
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Physical Description | Not Available | |
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Mass Composition | C 49.54%; H 6.47%; O 43.99% | DFC |
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Melting Point | Mp -78° | DFC |
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Boiling Point | Bp40 172° | DFC |
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Experimental Water Solubility | 58 mg/mL at 25 oC | RIDDICK,JA et al. (1986) |
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Experimental logP | 0.25 | 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 | d204 1.16 | DFC |
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Refractive Index | n20D 1.4310 | 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 | Triacetin, non-derivatized, GC-MS Spectrum | splash10-0zfs-3900000000-0e517995b789bd89015d | Spectrum | GC-MS | Triacetin, non-derivatized, GC-MS Spectrum | splash10-0007-7900000000-8dba8a82c4b9ea4fff14 | Spectrum | GC-MS | Triacetin, non-derivatized, GC-MS Spectrum | splash10-0006-9100000000-4831fd0c53a09c852378 | Spectrum | GC-MS | Triacetin, non-derivatized, GC-MS Spectrum | splash10-0zfs-3900000000-0e517995b789bd89015d | Spectrum | GC-MS | Triacetin, non-derivatized, GC-MS Spectrum | splash10-0007-7900000000-8dba8a82c4b9ea4fff14 | Spectrum | GC-MS | Triacetin, non-derivatized, GC-MS Spectrum | splash10-0006-9100000000-4831fd0c53a09c852378 | Spectrum | Predicted GC-MS | Triacetin, 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 | splash10-000i-0090000000-8a37824d0f2d133742dc | 2017-10-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0090000000-8a37824d0f2d133742dc | 2017-10-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0aor-0970000000-2aef4d9a7612d8dafbfe | 2017-10-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0090000000-b38fc2a560bf20d37e0c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-0090000000-b38fc2a560bf20d37e0c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-0090000000-b38fc2a560bf20d37e0c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-05mk-9710000000-f22af5cbf5889ccdd932 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05mn-9400000000-7652606ae6706c4a9b17 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000m-9100000000-e19f8f565c58ee733eea | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-9410000000-298ddbbc7ca605058710 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9600000000-200967820af7347f4ccd | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9100000000-786d33c8b183715b60e2 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0090000000-47388b4e8c5a7aee1b2d | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0090000000-47388b4e8c5a7aee1b2d | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0aor-1970000000-5d157472f8cf1a1268a6 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0090000000-8fc8dc18b58235d1fad0 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0090000000-8fc8dc18b58235d1fad0 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-04mi-9990000000-873dc2c08186ded9c103 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 13835706 |
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ChEMBL ID | CHEMBL1489254 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 5541 |
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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 | HMDB29592 |
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CRC / DFC (Dictionary of Food Compounds) ID | BGT73-N:BGT73-N |
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EAFUS ID | 3721 |
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Dr. Duke ID | TRIACETIN |
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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 | rw1027131 |
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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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mild |
- 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.
| tropical |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| fruity |
- 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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