Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:45 UTC |
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Update date | 2019-11-26 03:05:12 UTC |
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Primary ID | FDB011660 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Diethyl tartrate |
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Description | Diethyl tartrate belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. Diethyl tartrate is a mild, earth, and fruity tasting compound. Diethyl tartrate has been detected, but not quantified in, alcoholic beverages. This could make diethyl tartrate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Diethyl tartrate. |
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CAS Number | 87-91-2 |
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Structure | |
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Synonyms | Synonym | Source |
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Diethyl tartric acid | Generator | Diethyl tartrate, (S-(r*,r*))-isomer | MeSH | Tartaric acid diethyl ester | MeSH | (+)-Diethyl L-tartrate | HMDB | (+)-Diethyl-L-tartrate | HMDB | (+)-Tartaric acid diethyl ester | HMDB | (-)-Diethyl-D-tartrate | HMDB | Butanedioic acid, 2,3-dihydroxy- (2R,3R)-, diethyl ester | HMDB | Butanedioic acid, 2,3-dihydroxy- (R-(r*,r*)), diethyl ester | HMDB | Butanedioic acid, 2,3-dihydroxy-, diethyl ester | HMDB | Diethyl (+)-tartrate | HMDB | Diethyl (2R,3R)-(+)-tartrate | HMDB | Diethyl (2R,3R)-tartrate | HMDB | Diethyl (R,R)(+)tartrate | HMDB | Diethyl 1,2-dihydroxy-1, 2-ethanedicarboxylate | HMDB | Diethyl 1,2-dihydroxy-1,2-ethanedicarboxylate | HMDB | Diethyl 2,3-dihydroxybutanedioate | HMDB | Diethyl 2,3-dihydroxysuccinate | HMDB | Diethyl ester(R,R)-tartaric acid | HMDB | Diethyl L-tartrate | HMDB | Diethyl tartarate | HMDB | Diethyl tartratene | HMDB | Diethyl-D-tartrate | HMDB | Ethyl (+)-tartrate | HMDB | Ethyl tartarate | HMDB | Ethyl tartrate | HMDB | FEMA 2378 | HMDB | L-(+)-(Diethyl tartrate) | HMDB | L-(+)-Tartaric acid diethyl ester | HMDB | Racem-dimethoxysuccinic acid, dimethylester | HMDB | Racemic-dimethoxysuccinic acid, dimethyl ester | HMDB | Tartaric acid, diethyl ester | HMDB | Tartaric acid, diethyl ester (8ci) | HMDB | [-]-Tartaric acid diethyl ester | HMDB | 1,4-Diethyl 2,3-dihydroxybutanedioic acid | Generator | Diethyl tartrate | MeSH | (-)-diethyl-d-tartrate | biospider | (+)-diethyl l-tartrate | biospider | (+)-diethyl-l-tartrate | biospider | (+)-tartaric acid diethyl ester | biospider | [-]-tartaric acid diethyl ester | biospider | Butanedioic acid, 2,3-dihydroxy- (R-(R*,R*)), diethyl ester | biospider | Diethyl (r,r)(+)tartrate | biospider | Diethyl l-tartrate | biospider | Diethyl-d-tartrate | biospider | L-(+)-(diethyl tartrate) | biospider | L-(+)-tartaric acid diethyl ester | biospider | Tartaric acid, diethyl ester (8CI) | biospider | Tartaric acid, diethyl ester, (r,r)- | biospider |
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Predicted Properties | |
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Chemical Formula | C8H14O6 |
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IUPAC name | 1,4-diethyl 2,3-dihydroxybutanedioate |
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InChI Identifier | InChI=1S/C8H14O6/c1-3-13-7(11)5(9)6(10)8(12)14-4-2/h5-6,9-10H,3-4H2,1-2H3 |
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InChI Key | YSAVZVORKRDODB-UHFFFAOYSA-N |
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Isomeric SMILES | CCOC(=O)C(O)C(O)C(=O)OCC |
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Average Molecular Weight | 206.1932 |
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Monoisotopic Molecular Weight | 206.07903818 |
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Classification |
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Description | Belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Hydroxy acids and derivatives |
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Sub Class | Beta hydroxy acids and derivatives |
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Direct Parent | Beta hydroxy acids and derivatives |
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Alternative Parents | |
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Substituents | - Beta-hydroxy acid
- Fatty acid ester
- Dicarboxylic acid or derivatives
- Monosaccharide
- Fatty acyl
- 1,2-diol
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Organooxygen compound
- Alcohol
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Hydrocarbon derivative
- 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 | 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 | Liquid | |
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Physical Description | Not Available | |
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Mass Composition | C 46.60%; H 6.84%; O 46.56% | DFC |
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Melting Point | Mp 17° | DFC |
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Boiling Point | Bp15 155-156° | DFC |
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Experimental Water Solubility | Not Available | |
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Experimental logP | -0.29 | 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 | [a]20D +7.5 (CHCl3) | DFC |
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Spectroscopic UV Data | Not Available | |
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Density | d204 1.2 | DFC |
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Refractive Index | n20D 1.4476 | 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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Predicted GC-MS | Diethyl tartrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-003r-9800000000-c8afa7679c1da8f6dcf4 | Spectrum | Predicted GC-MS | Diethyl tartrate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-004i-8091000000-3f2c3836910b38c720b3 | Spectrum | Predicted GC-MS | Diethyl tartrate, 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 | splash10-0a4i-1980000000-44b3da6b525cf2b98079 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0pba-8910000000-fb9f5f6ae1131bbc957d | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-002b-9200000000-c7e8f2703213575e54a2 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0pb9-5930000000-44a6e067f36cd3ecfab6 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0pba-9700000000-d7dccccaf18e1c2b0b1d | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052b-9100000000-31a128b3a14622adebf2 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0970000000-81c008c9c652deaca717 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-5900000000-2412716a9f69ba9ffece | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01vk-9100000000-9a0d3dd447b78f62159a | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-5950000000-1a0c0d332cc4ca562f94 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0fft-9500000000-cabce9ba65c18b6139ec | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0005-9000000000-d3a8b26bb1020e14a57a | Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 13871489 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 62333 |
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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 | HMDB33584 |
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CRC / DFC (Dictionary of Food Compounds) ID | BTJ82-E:GXR10-A |
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EAFUS ID | 901 |
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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 | 87-91-2 |
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GoodScent ID | rw1018981 |
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SuperScent ID | Not Available |
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Wikipedia ID | Diethyl_tartrate |
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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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earth |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
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- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| mild |
- 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.
| wine |
- 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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