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Molecule
Diethyl Tartrate
CAS: 87-91-2 · C8H14O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 87-91-2
- Molecular Formula
- C8H14O6
- Molecular Mass
- 206.19 g/mol
Identifiers
CAS Registry Number
87-91-2
SMILES
CCOC(=O)[C@H](O)[C@@H](O)C(=O)OCC
InChI Key
YSAVZVORKRDODB-PHDIDXHHSA-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-/m1/s1
Names and Synonyms
- Diethyl Tartrate Common Name
- Butanedioic acid, 2,3-dihydroxy- (2R,3R)-, 1,4-diethyl ester Synonym
- Tartaric acid, diethyl ester Synonym
- Butanedioic acid, 2,3-dihydroxy-[R-(R*,R*)]-, diethyl ester Synonym
- Butanedioic acid, 2,3-dihydroxy- (2R,3R)-, diethyl ester Synonym
- Diethyl tartrate Synonym
- (+)-Diethyl L-tartrate Synonym
- (R,R)-Tartaric acid diethyl ester Synonym
- Ethyl tartrate Synonym
- Ethyl (+)-tartrate Synonym
- Diethyl L-tartrate Synonym
- Diethyl (2R,3R)-(+)-tartrate Synonym
- Diethyl (R,R)-(+)-tartrate Synonym
- Diethyl 1,2-dihydroxy-1,2-ethanedicarboxylate Synonym
- Diethyl (+)-tartrate Synonym
- Diethyl L-(+)-tartrate Synonym
- (+)-(R,R)-Diethyl tartrate Synonym
- (R,R)-Diethyl tartrate Synonym
- Diethyl (R,R)-tartrate Synonym
- Diethyl (2R,3R)-tartrate Synonym
- Diethyl L-tartarate Synonym
- L-Diethyl tartrate Synonym
- L-Tartaric acid diethyl ester Synonym
- NSC 44808 Synonym
- NSC 8878 Synonym
- Diethyl (2R,3R)-2,3-dihydroxysuccinate Synonym
- (+)-Diethyl L-tartarate Synonym
- Diethyl tartarate Synonym
- L-(+)-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 | |
| Density | 1.20 g/cm³ | CAS Common Chemistry |
| 1.2028 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 280 °C | CAS Common Chemistry |
| 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-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YSAVZVORKRDODB-PHDIDXHHSA-N | CAS Common Chemistry |
| Melting Point | 17 °C | 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
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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.
External Resources
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MW = 206.19 g/mol; density = 1.200 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O6.
