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Methyl (4S)-2,2-Dimethyl-1,3-Dioxolane-4-Carboxylate
CAS: 60456-21-5 | C7H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
60456-21-5
Molecular Formula:
C7H12O4
Molecular Mass:
160.17 g/mol
Names and Synonyms:
Methyl (4S)-2,2-Dimethyl-1,3-Dioxolane-4-Carboxylate
1,3-Dioxolane-4-carboxylic acid, 2,2-dimethyl-, methyl ester, (4S)-
1,3-Dioxolane-4-carboxylic acid, 2,2-dimethyl-, methyl ester, (S)-
Methyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
4(S)-Methyl 2,2-dimethyl-1,3-dioxolane-4-carboxylate
Methyl (S)-glycerate acetonide
Methyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
Methyl (S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
(S)-2,2-Dimethyl-[1,3]dioxolane-4-carboxylic acid methyl ester
2,2-Dimethyl-(4S)-1,3-dioxolane-4-carboxylic acid methyl ester
Methyl α,β-isopropylidene-L-glycerate
Methyl (S)-2,2-dimethyl-1,3-dioxalane-4-carboxylate
Methyl isopropylidene-L-glycerate
Identifiers:
SMILES:
COC(=O)[C@@H]1COC(C)(C)O1
InChI:
InChI=1S/C7H12O4/c1-7(2)10-4-5(11-7)6(8)9-3/h5H,4H2,1-3H3/t5-/m0/s1
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 | 160.17 g/mol | CAS Common Chemistry |
| 160.16899999999998 g/mol | RDKit | |
| 160.073558864 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1OC(OC1)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O4/c1-7(2)10-4-5(11-7)6(8)9-3/h5H,4H2,1-3H3/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DOWWCCDWPKGNGX-YFKPBYRVSA-N | CAS Common Chemistry |
| Name | Methyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.760000000000005 Ų | RDKit |
| LogP | 0.31089999999999973 | RDKit |
| Molar Refractivity | 36.919999999999995 | RDKit |
