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1,4-Dimethyl 2,3-Dihydroxy- (2R,3R)Butanedioate
CAS: 608-68-4 | C6H10O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
608-68-4
Molecular Formula:
C6H10O6
Molecular Mass:
178.14 g/mol
Names and Synonyms:
1,4-Dimethyl 2,3-Dihydroxy- (2R,3R)Butanedioate
Butanedioic acid, 2,3-dihydroxy- (2R,3R)-, 1,4-dimethyl ester
Butanedioic acid, 2,3-dihydroxy- [R-(R*,R*)]-, dimethyl ester
Tartaric acid, dimethyl ester, (+)-
Butanedioic acid, 2,3-dihydroxy- (2R,3R)-, dimethyl ester
1,4-Dimethyl 2,3-dihydroxy- (2R,3R)butanedioate
Dimethyl d-tartrate
Dimethyl tartrate
Dimethyl (+)-tartrate
Dimethyl L-tartrate
(2R,3R)-(+)-Dimethyl tartrate
Dimethyl (+)-L-tartrate
(2R,3R)-Dimethyl tartrate
L-Tartaric acid dimethyl ester
(+)-Tartaric acid dimethyl ester
L-(+)-Dimethyl tartrate
Dimethyl L-(+)-tartrate
Dimethyl (R,R)-tartrate
Dimethyl L-tartarate
NSC 517
(+)-Dimethyl L-tartarate
(+)-Dimethyl L-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-/m1/s1
Key Properties
Boiling Point
137 °C @ Press: 16 Torr
CAS Common Chemistry
Melting Point
58 °C (decomp)
CAS Common Chemistry
Density
1.23 g/cm³
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 | |
| Density | 1.23 g/cm³ | CAS Common Chemistry |
| 1.2306 g/cm3 @ Temp: 27 °C | CAS Common Chemistry | |
| Boiling Point | 137 °C @ Press: 16 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-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PVRATXCXJDHJJN-QWWZWVQMSA-N | CAS Common Chemistry |
| Melting Point | 58 °C (decomp) | CAS Common Chemistry |
| Name | 1,4-Dimethyl 2,3-dihydroxy- (2R,3R)butanedioate | 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 |
