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Molecule
1,4-Dimethyl 2,3-Dihydroxy- (2R,3R)Butanedioate
CAS: 608-68-4 · C6H10O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 608-68-4
- Molecular Formula
- C6H10O6
- Molecular Mass
- 178.14 g/mol
Identifiers
CAS Registry Number
608-68-4
SMILES
COC(=O)[C@H](O)[C@@H](O)C(=O)OC
InChI Key
PVRATXCXJDHJJN-QWWZWVQMSA-N
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
Names and Synonyms
- 1,4-Dimethyl 2,3-Dihydroxy- (2R,3R)Butanedioate Systematic Name
- Butanedioic acid, 2,3-dihydroxy- (2R,3R)-, 1,4-dimethyl ester Synonym
- Butanedioic acid, 2,3-dihydroxy- [R-(R*,R*)]-, dimethyl ester Synonym
- Tartaric acid, dimethyl ester, (+)- Synonym
- Butanedioic acid, 2,3-dihydroxy- (2R,3R)-, dimethyl ester Synonym
- 1,4-Dimethyl 2,3-dihydroxy- (2R,3R)butanedioate Synonym
- Dimethyl d-tartrate Synonym
- Dimethyl tartrate Synonym
- Dimethyl (+)-tartrate Synonym
- Dimethyl L-tartrate Synonym
- (2R,3R)-(+)-Dimethyl tartrate Synonym
- Dimethyl (+)-L-tartrate Synonym
- (2R,3R)-Dimethyl tartrate Synonym
- L-Tartaric acid dimethyl ester Synonym
- (+)-Tartaric acid dimethyl ester Synonym
- L-(+)-Dimethyl tartrate Synonym
- Dimethyl L-(+)-tartrate Synonym
- Dimethyl (R,R)-tartrate Synonym
- Dimethyl L-tartarate Synonym
- NSC 517 Synonym
- (+)-Dimethyl L-tartarate Synonym
- (+)-Dimethyl L-tartrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.14 g/mol | CAS Common Chemistry |
| 178.13999999999996 g/mol | RDKit | |
| Density | 1.23 g/cm³ | CAS Common Chemistry |
| 1.2306 g/cm3 @ 27 °C | 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 |
| 93.06 Ų | RDKit | |
| LogP | -1.9457999999999995 | RDKit |
| -1.9458 | RDKit | |
| Molar Refractivity | 36.0456 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 178.04773804 g/mol | RDKit |
| Boiling Point | 137 °C @ 16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 178.14 g/mol; density = 1.230 g/mL. Edit any field — others recompute live.
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