Back to Search
Molecule
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
Identifiers
CAS Registry Number
13171-64-7
SMILES
COC(=O)[C@@H](O)[C@H](O)C(=O)OC
InChI Key
PVRATXCXJDHJJN-IMJSIDKUSA-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-/m0/s1
Names and Synonyms
- Dimethyl (2S,3S)-2,3-Dihydroxybutanedioate Systematic Name
- Butanedioic acid, 2,3-dihydroxy-, dimethyl ester, (2S,3S)- Synonym
- Tartaric acid, dimethyl ester, D-(-)- Synonym
- Butanedioic acid, 2,3-dihydroxy-, dimethyl ester, [S-(R*,R*)]- Synonym
- Dimethyl (2S,3S)-2,3-dihydroxybutanedioate Synonym
- Dimethyl (-)-D-tartrate Synonym
- Dimethyl D-tartrate Synonym
- D-(-)-Tartaric acid dimethyl ester Synonym
- Dimethyl (-)-tartrate Synonym
- D-Tartaric acid dimethyl ester Synonym
- (S,S)-Dimethyl tartrate Synonym
- (-)-Dimethyl D-tartarate Synonym
- (-)-Dimethyl D-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 | |
| 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 |
| 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 | 153 °C @ 12 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.
External Resources
Convert
Quick conversion
MW = 178.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O6.
Acetic acid, 2,2′-[1,2-ethanediylbis(oxy)]bis-
CAS 23243-68-7
D-Galactonic acid, γ-lactone
CAS 2782-07-2
Reduced Ascorbate
CAS 1128-23-0
Polyethylene Glycol Bis(Carboxymethyl) Ether
CAS 39927-08-7
Diethyl Peroxydicarbonate
CAS 14666-78-5
Butanedioic acid, 2,3-dihydroxy- (2R,3R)-, 1,4-dimethyl ester
CAS 608-68-4
