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Molecule
4,5-Dimethyl (4S,5S)-2,2-Dimethyl-1,3-Dioxolane-4,5-Dicarboxylate
CAS: 37031-30-4 · C9H14O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 37031-30-4
- Molecular Formula
- C9H14O6
- Molecular Mass
- 218.20 g/mol
Identifiers
CAS Registry Number
37031-30-4
SMILES
COC(=O)[C@H]1OC(C)(C)O[C@@H]1C(=O)OC
InChI Key
ROZOUYVVWUTPNG-WDSKDSINSA-N
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-/m0/s1
Names and Synonyms
- 4,5-Dimethyl (4S,5S)-2,2-Dimethyl-1,3-Dioxolane-4,5-Dicarboxylate Systematic Name
- 1,3-Dioxolane-4,5-dicarboxylic acid, 2,2-dimethyl-, 4,5-dimethyl ester, (4S,5S)- Synonym
- 1,3-Dioxolane-4,5-dicarboxylic acid, 2,2-dimethyl-, dimethyl ester, (4S-trans)- Synonym
- 1,3-Dioxolane-4,5-dicarboxylic acid, 2,2-dimethyl-, dimethyl ester, (4S,5S)- Synonym
- 4,5-Dimethyl (4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate Synonym
- Dimethyl 2,3-O-isopropylidene-D-tartrate Synonym
- (+)-Dimethyl-2,3-O-isopropylidene-D-tartrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.20 g/mol | CAS Common Chemistry |
| 218.20499999999996 g/mol | RDKit | |
| 218.205 g/mol | RDKit | |
| 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-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ROZOUYVVWUTPNG-WDSKDSINSA-N | CAS Common Chemistry |
| Name | 4,5-Dimethyl (4S,5S)-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 |
| -0.1475 | RDKit | |
| Molar Refractivity | 47.85700000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 218.079038168 g/mol | RDKit |
| Boiling Point | 120-122 °C @ 8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 218.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H14O6.
