| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 02:00:50 UTC |
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| Update Date | 2016-11-09 01:09:31 UTC |
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| Accession Number | CHEM005337 |
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| Identification |
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| Common Name | DIETHYL TARTRATE |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - EAFUS Chemicals
- FooDB Chemicals
- ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| 1,4-Diethyl (2R,3R)-2,3-dihydroxybutanedioic acid | Generator | | Diethyl tartrate | MeSH | | Diethyl tartrate, (S-(r*,r*))-isomer | MeSH | | Tartaric acid diethyl ester | MeSH |
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| Chemical Formula | C8H14O6 |
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| Average Molecular Mass | 206.194 g/mol |
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| Monoisotopic Mass | 206.079 g/mol |
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| CAS Registry Number | 87-91-2 |
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| IUPAC Name | 1,4-diethyl (2R,3R)-2,3-dihydroxybutanedioate |
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| Traditional Name | 1,4-diethyl (2R,3R)-2,3-dihydroxybutanedioate |
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| SMILES | [H][C@](O)(C(=O)OCC)[C@@]([H])(O)C(=O)OCC |
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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/t5-,6-/m1/s1 |
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| InChI Key | YSAVZVORKRDODB-PHDIDXHHSA-N |
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| Chemical Taxonomy |
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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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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-1980000000-44b3da6b525cf2b98079 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0pba-8910000000-fb9f5f6ae1131bbc957d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-002b-9200000000-c7e8f2703213575e54a2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0pb9-5930000000-44a6e067f36cd3ecfab6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0pba-9700000000-d7dccccaf18e1c2b0b1d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052b-9100000000-31a128b3a14622adebf2 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 6993580 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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