Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:10 UTC |
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Update date | 2018-05-28 23:36:50 UTC |
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Primary ID | FDB012444 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Acetyl tributyl citrate |
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Description | Acetyl tributyl citrate, also known as citroflex a or tributyl 2-acetylcitrate, belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Acetyl tributyl citrate is an extremely weak basic (essentially neutral) compound (based on its pKa). Acetyl tributyl citrate is a very faint, sweet, and herbal tasting compound. Acetyl tributyl citrate is a potentially toxic compound. |
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CAS Number | 77-90-7 |
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Structure | |
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Synonyms | Synonym | Source |
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Acetyl tributyl citric acid | Generator | 1,2,3-Propanetricarboxylic acid, 2-acetoxy-, tributyl ester | HMDB | 2-Acetoxy-1,2, 3-propanetricarboxylic acid tributyl ester | HMDB | 2-Acetoxy-1,2,3-propanetricarboxylic acid tributyl ester | HMDB | 2-Acetyltributylcitrate | HMDB | Acetyl butyl citrate | HMDB | Acetyl tri-N-butyl citrate | HMDB | Acetylcitric acid, tributyl ester | HMDB | Acetyltributyl citrate | HMDB | ATBC | HMDB | Blo-trol | HMDB | Citric acid, tributyl ester, acetate | HMDB | Citric acid, tributyl ester, acetate (8ci) | HMDB | Citroflex a | HMDB | Citroflex a 4 | HMDB | Estaflex | HMDB | FEMA 3080 | HMDB | O-Acetylcitric acid tributyl ester | HMDB | Pfizer citroflex a-4 | HMDB | Tributyl 2-(acetyloxy)-1,2, 3-propanetricarboxylic acid | HMDB | Tributyl 2-(acetyloxy)-1,2,3-propanetricarboxylate | HMDB | Tributyl 2-(acetyloxy)-1,2,3-propanetricarboxylic acid | HMDB | Tributyl 2-acetoxy-1,2, 3-propanetricarboxylate | HMDB | Tributyl 2-acetoxy-1,2,3-propanetricarboxylate | HMDB | Tributyl 2-acetoxypropane-1,2,3-tricarboxylate | HMDB | Tributyl 2-acetylcitrate | HMDB | Tributyl acetyl citrate | HMDB | Tributyl acetylcitrate | HMDB | Tributyl acetylicitrate | HMDB | Tributyl citrate acetate | HMDB | Tributyl O-acetylcitrate | HMDB | Uniplex 84 | HMDB | 1,2,3-Tributyl 2-(acetyloxy)propane-1,2,3-tricarboxylic acid | Generator | Acetyltributylcitrate | MeSH | ATBC plasticizer | MeSH | Acetyl tributyl citrate | MeSH | Acetyl tri-n-butyl citrate | biospider | Acetyltributyl citric acid | Generator | Citroflex A 4 | biospider | o-Acetylcitric acid tributyl ester | biospider | Pfizer citroflex A-4 | biospider | tributyl 2-acetoxypropane-1,2,3-tricarboxylate | biospider | Tributyl o-acetylcitrate | biospider |
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Predicted Properties | |
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Chemical Formula | C20H34O8 |
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IUPAC name | 1,2,3-tributyl 2-(acetyloxy)propane-1,2,3-tricarboxylate |
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InChI Identifier | InChI=1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3 |
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InChI Key | QZCLKYGREBVARF-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC |
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Average Molecular Weight | 402.4792 |
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Monoisotopic Molecular Weight | 402.225368064 |
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Classification |
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Description | Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Tetracarboxylic acids and derivatives |
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Direct Parent | Tetracarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Tetracarboxylic acid or derivatives
- Fatty acid ester
- Fatty acyl
- Carboxylic acid ester
- 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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Disposition | Biological location: Source: |
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Role | Biological 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 | Liquid | |
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Physical Description | Not Available | |
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Mass Composition | C 59.68%; H 8.51%; O 31.80% | DFC |
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Melting Point | -80 oC | |
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Boiling Point | Bp1 165-170° | DFC |
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Experimental Water Solubility | 0.005 mg/mL | CHEMICALS INSPECTION AND TESTING INSTITU (1992) |
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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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EI-MS | Mass Spectrum (Electron Ionization) | splash10-0a73-6930000000-42094b4e6705404355d2 | Spectrum | GC-MS | Acetyl tributyl citrate, non-derivatized, GC-MS Spectrum | splash10-0ufr-2159500000-62a9419892ec76844eb8 | Spectrum | GC-MS | Acetyl tributyl citrate, non-derivatized, GC-MS Spectrum | splash10-0ufr-2159500000-62a9419892ec76844eb8 | Spectrum | Predicted GC-MS | Acetyl tributyl citrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-052f-9077000000-72ca149c8efcad69872a | 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 | splash10-0zfr-4059500000-798fcf70aba58bb2783f | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9253000000-1deb6d64aac0b04dda2a | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-8092000000-063f4476a3f7507b2a1c | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0zfr-4098400000-e399f7dc6162f68c3eb4 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0abj-6097000000-c629137094d887c98c29 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9141000000-412bf91a7d7802f7caa9 | Spectrum |
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NMR | |
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External Links |
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ChemSpider ID | 6259 |
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ChEMBL ID | CHEMBL1904556 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 6505 |
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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 | HMDB34159 |
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CRC / DFC (Dictionary of Food Compounds) ID | HJD14-D:HGY03-F |
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EAFUS ID | 3722 |
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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 | rw1018731 |
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SuperScent ID | Not Available |
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Wikipedia ID | Acetyl_tributyl_citrate |
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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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very faint |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| herbal |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| wine |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| sweet |
- 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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