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Molecule
(-)-Diethyl Tartrate
CAS: 13811-71-7 · C8H14O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13811-71-7
- Molecular Formula
- C8H14O6
- Molecular Mass
- 206.19 g/mol
Identifiers
CAS Registry Number
13811-71-7
SMILES
CCOC(=O)[C@@H](O)[C@H](O)C(=O)OCC
InChI Key
YSAVZVORKRDODB-WDSKDSINSA-N
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
Names and Synonyms
- (-)-Diethyl Tartrate Synonym
- Butanedioic acid, 2,3-dihydroxy-, 1,4-diethyl ester, (2S,3S)- Synonym
- Butanedioic acid, 2,3-dihydroxy-, diethyl ester, [S-(R*,R*)]- Synonym
- Tartaric acid, diethyl ester, (-)- Synonym
- D-Tartaric acid diethyl ester Synonym
- (-)-Diethyl tartrate Synonym
- Diethyl D-tartrate Synonym
- Diethyl (2S,3S)-(-)-tartrate Synonym
- Diethyl D-(-)-tartrate Synonym
- Diethyl (S,S)-(-)-tartrate Synonym
- D-(-)-Diethyl tartrate Synonym
- (S,S)-Diethyl tartrate Synonym
- Diethyl (-)-D-tartrate Synonym
- (2S,3S)-Diethyl tartrate Synonym
- D-Diethyl tartarate Synonym
- D-Ethyl tartrate Synonym
- (-)-Diethyl D-tartarate Synonym
- D-(-)DET Synonym
- D-(-)-Tartaric acid diethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.19 g/mol | CAS Common Chemistry |
| 206.19399999999996 g/mol | RDKit | |
| 206.194 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C(O)C(O)C(=O)OCC | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=YSAVZVORKRDODB-WDSKDSINSA-N | CAS Common Chemistry |
| Name | (-)-Diethyl tartrate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 93.06000000000002 Ų | RDKit |
| 93.06 Ų | RDKit | |
| LogP | -1.1656000000000004 | RDKit |
| -1.1656 | RDKit | |
| Molar Refractivity | 45.27960000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 206.079038168 g/mol | RDKit |
| Boiling Point | 126-127 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 206.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O6.
