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Dimethyl (2S,3S)-2,3-Dihydroxybutanedioate
CAS: 13171-64-7 | C6H10O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13171-64-7
Molecular Formula:
C6H10O6
Molecular Mass:
178.14 g/mol
Names and Synonyms:
Dimethyl (2S,3S)-2,3-Dihydroxybutanedioate
Butanedioic acid, 2,3-dihydroxy-, dimethyl ester, (2S,3S)-
Tartaric acid, dimethyl ester, D-(-)-
Butanedioic acid, 2,3-dihydroxy-, dimethyl ester, [S-(R*,R*)]-
Dimethyl (2S,3S)-2,3-dihydroxybutanedioate
Dimethyl (-)-D-tartrate
Dimethyl D-tartrate
D-(-)-Tartaric acid dimethyl ester
Dimethyl (-)-tartrate
D-Tartaric acid dimethyl ester
(S,S)-Dimethyl tartrate
(-)-Dimethyl D-tartarate
(-)-Dimethyl D-tartrate
Identifiers:
SMILES:
COC(=O)[C@@H](O)[C@H](O)C(=O)OC
InChI:
InChI=1S/C6H10O6/c1-11-5(9)3(7)4(8)6(10)12-2/h3-4,7-8H,1-2H3/t3-,4-/m0/s1
Key Properties
Boiling Point
153 °C @ Press: 12 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.14 g/mol | CAS Common Chemistry |
| 178.13999999999996 g/mol | RDKit | |
| 178.04773804 g/mol | RDKit | |
| Boiling Point | 153 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C(O)C(O)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O6/c1-11-5(9)3(7)4(8)6(10)12-2/h3-4,7-8H,1-2H3/t3-,4-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PVRATXCXJDHJJN-IMJSIDKUSA-N | CAS Common Chemistry |
| Name | Dimethyl (2S,3S)-2,3-dihydroxybutanedioate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 93.06000000000002 Ų | RDKit |
| LogP | -1.9457999999999995 | RDKit |
| Molar Refractivity | 36.0456 | RDKit |
