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Methyl (2R)-2-Oxiranecarboxylate
CAS: 111058-32-3 | C4H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111058-32-3
Molecular Formula:
C4H6O3
Molecular Weight:
102.089 g/mol
Names and Synonyms:
Methyl (2R)-2-Oxiranecarboxylate
2-Oxiranecarboxylic acid, methyl ester, (2R)-
Oxiranecarboxylic acid, methyl ester, (R)-
Oxiranecarboxylic acid, methyl ester, (2R)-
Methyl (2R)-2-oxiranecarboxylate
Methyl (2R)-glycidate
(2R)-Oxirane-2-carboxylic acid methyl ester
Methyl (2R)-oxirane-2-carboxylate
(R)-Methyl glycidate
(R)-Glycidic acid methyl ester
2-Oxiranecarboxylic acid methyl ester (2R)-
Identifiers:
SMILES:
COC(=O)[C@H]1CO1
InChI:
InChI=1S/C4H6O3/c1-6-4(5)3-2-7-3/h3H,2H2,1H3/t3-/m1/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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 102.089 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 102.031694052 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 38.83 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.4418000000000002 | RDKit |
| molecular_mass | 102.09 g/mol | Legacy Database |
| cas-canonical-smile | O=C(OC)C1OC1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H6O3/c1-6-4(5)3-2-7-3/h3H,2H2,1H3/t3-/m1/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=YKNYRRVISWJDSR-GSVOUGTGSA-N None | Legacy Database |
| cas-name | Methyl (2R)-2-oxiranecarboxylate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.75599999999999 | RDKit |
