(2S,3S)(-)-Dihydroxybutane-1,4-dioic acid diethyl ester
- Iupac Name：diethyl (2S,3S)-2,3-dihydroxybutanedioate
- CAS No.: 13811-71-7
- Molecular Weight：206.194
- Modify Date.: 2022-10-27 05:37
1. Names and Identifiers
- 1.1 Name
- (2S,3S)(-)-Dihydroxybutane-1,4-dioic acid diethyl ester
- 1.2 Synonyms
(-)-Diethyl D-tartrate (-)-DIETHYL-D-TARTRATE (2S,3S)-(-)-Diethyl tartrate (2S,3S)-Diethyl 2,3-dihydroxysuccinate Butanedioic acid, 2,3-dihydroxy-, diethyl ester Butanedioic acid, 2,3-dihydroxy-, diethyl ester, (2S,3S)- D-(-)-Tartaric Acid Diethyl Ester diethyl (2S,3S)-2,3-dihydroxybutanedioate Diethyl (2S,3S)-2,3-dihydroxysuccinate Diethyl D-(-)-Tartrate Diethyl D-tartrate Diethyl tartarate Diethyl tartrate Diethyl-(2S,3S)-2,3-dihydroxybutandioat Diethyl-D-tartrate EINECS 237-458-8 MFCD00064451 tartaric acid diethyl ester
- 1.3 CAS No.
- 13811-71-7
- 1.4 CID
- 117410
- 1.5 EINECS(EC#)
- 237-458-8
- 1.6 Molecular Formula
- C8H14O6 (isomer)
- 1.7 Inchi
- 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-/m0/s1
- 1.8 InChIkey
- YSAVZVORKRDODB-WDSKDSINSA-N
- 1.9 Canonical Smiles
- CCOC(=O)C(C(C(=O)OCC)O)O
- 1.10 Isomers Smiles
- CCOC(=O)[C@H]([C@@H](C(=O)OCC)O)O
2. Properties
- 2.1 Density
- 1.205
- 2.1 Melting point
- 17℃
- 2.1 Boiling point
- 280℃
- 2.1 Refractive index
- 1.445-1.447
- 2.1 Flash Point
- 93℃
- 2.1 Precise Quality
- 206.07900
- 2.1 PSA
- 93.06000
- 2.1 logP
- -1.16560
- 2.1 Appearance
- white crystals
- 2.2 Storage
- Ambient temperatures.
- 2.3 Chemical Properties
- Colorless to light yellow liqui
- 2.4 Color/Form
- Clear colorless
- 2.5 pKa
- 11.61±0.20(Predicted)
- 2.6 Water Solubility
- insoluble
- 2.7 Stability
- Stable under normal temperatures and pressures.
- 2.8 StorageTemp
- Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
3. Safety and Handling
- 3.1 Hazard Codes
- Xi
- 3.1 Risk Statements
- R36/37/38
- 3.1 Safety Statements
- S24/25
- 3.1 WGK Germany
- 3
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Not classified.
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | No symbol. |
| Signal word | No signal word. |
| Hazard statement(s) | none |
| Precautionary statement(s) | |
| Prevention | none |
| Response | none |
| Storage | none |
| Disposal | none |
2.3 Other hazards which do not result in classification
none
6. Synthesis Route
13811-71-7Total: 3 Synthesis Route
8. Other Information
- 8.0 Merck
- 14,3855
- 8.1 BRN
- 1727143
- 8.2 Chemical Properties
- Colorless to light yellow liqui
- 8.3 Purification Methods
- Distil the esters under high vacuum and store them under vacuum or in an inert atmosphere in a desiccator in round bottomed flasks equiped with a vacuum stopcock. They have also been distilled by Kügelrohr distillation and/or by 'wiped-film' molecular distillation. They are slightly soluble in H2O but miscible with EtOH and Et2O. [Gao et al. J Am Chem Soc 109 5770 (5771) 1987, IR: Pristera Anal Chem 25 844 1953, Beilstein 3 III 1025 for D-(-), 3 IV 1232 for L(+).]
- 8.4 Usage
- Diethyl D(-)-tartrate is mainly used in chiral pharmaceuticals, chiral intermediates and chiral catalysts. It can be used with titanium in enolic asymmetric epoxidization. The compound d-alpha-tocopherol is the principal compound present in natural vitamin E sources. At present, d-alpha-tocopherol and other tocopherol derivatives are used in pharmaceuticals, foods and animal feeds. It is used as a food additive.
9. Computational chemical data
- Molecular Weight: 206.194g/mol
- Molecular Formula: C8H14O6
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 206.07903816
- Monoisotopic Mass: 206.07903816
- Complexity: 180
- Rotatable Bond Count: 7
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 6
- Topological Polar Surface Area: 93.1
- Heavy Atom Count: 14
- Defined Atom Stereocenter Count: 2
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgAIAACQCAIAAAAAAAAAAAFAAAABEBQAAAACQAAFIAADAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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