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4,5-Dimethyl (4R,5R)-2,2-Dimethyl-1,3-Dioxolane-4,5-Dicarboxylate
CAS: 37031-29-1 | C9H14O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
37031-29-1
Molecular Formula:
C9H14O6
Molecular Mass:
218.20 g/mol
Names and Synonyms:
4,5-Dimethyl (4R,5R)-2,2-Dimethyl-1,3-Dioxolane-4,5-Dicarboxylate
1,3-Dioxolane-4,5-dicarboxylic acid, 2,2-dimethyl-, 4,5-dimethyl ester, (4R,5R)-
1,3-Dioxolane-4,5-dicarboxylic acid, 2,2-dimethyl-, dimethyl ester, (4R-trans)-
1,3-Dioxolane-4,5-dicarboxylic acid, 2,2-dimethyl-, dimethyl ester, (4R,5R)-
4,5-Dimethyl (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
Dimethyl 2,3-O-isopropylidene-L-tartrate
(-)-Dimethyl-2,3-O-isopropylidene-L-tartrate
Dimethyl (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
Dimethyl (4R,5R)-2,2,dimethyl-1,3-dioxolane-4,5-dicarboxylate
(4R,5R)-2,2-Dimethyl-1,3-dioxolane-4,5-dicarboxylic acid dimethyl ester
Dimethyl L-tartarte acetonide
Dimethyl 2,3-O-isopropylidene L-tartrate
2,3-Di-O-isopropylidene-L-tartrate
Identifiers:
SMILES:
COC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)OC
InChI:
InChI=1S/C9H14O6/c1-9(2)14-5(7(10)12-3)6(15-9)8(11)13-4/h5-6H,1-4H3/t5-,6-/m1/s1
Key Properties
Boiling Point
120-122 °C @ Press: 8 Torr
CAS Common Chemistry
Melting Point
40-43 °C
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 | 218.20 g/mol | CAS Common Chemistry |
| 218.20499999999996 g/mol | RDKit | |
| 218.079038168 g/mol | RDKit | |
| Boiling Point | 120-122 °C @ Press: 8 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1OC(OC1C(=O)OC)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H14O6/c1-9(2)14-5(7(10)12-3)6(15-9)8(11)13-4/h5-6H,1-4H3/t5-,6-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ROZOUYVVWUTPNG-PHDIDXHHSA-N | CAS Common Chemistry |
| Melting Point | 40-43 °C | CAS Common Chemistry |
| Name | 4,5-Dimethyl (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 71.06 Ų | RDKit |
| LogP | -0.1475000000000002 | RDKit |
| Molar Refractivity | 47.85700000000003 | RDKit |
