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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 Mass
- 102.09 g/mol
Identifiers
CAS Registry Number
111058-32-3
SMILES
COC(=O)[C@H]1CO1
InChI Key
YKNYRRVISWJDSR-GSVOUGTGSA-N
InChI
InChI=1S/C4H6O3/c1-6-4(5)3-2-7-3/h3H,2H2,1H3/t3-/m1/s1
Names and Synonyms
- Methyl (2R)-2-Oxiranecarboxylate Synonym
- 2-Oxiranecarboxylic acid, methyl ester, (2R)- Synonym
- Oxiranecarboxylic acid, methyl ester, (R)- Synonym
- Oxiranecarboxylic acid, methyl ester, (2R)- Synonym
- Methyl (2R)-2-oxiranecarboxylate Synonym
- Methyl (2R)-glycidate Synonym
- (2R)-Oxirane-2-carboxylic acid methyl ester Synonym
- Methyl (2R)-oxirane-2-carboxylate Synonym
- (R)-Methyl glycidate Synonym
- (R)-Glycidic acid methyl ester Synonym
- 2-Oxiranecarboxylic acid methyl ester (2R)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 102.09 g/mol | CAS Common Chemistry |
| 102.089 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1OC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O3/c1-6-4(5)3-2-7-3/h3H,2H2,1H3/t3-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YKNYRRVISWJDSR-GSVOUGTGSA-N | CAS Common Chemistry |
| Name | Methyl (2R)-2-oxiranecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.83 Ų | RDKit |
| 35.53 Ų | chempirical lib | |
| LogP | -0.4418000000000002 | RDKit |
| -0.4418 | RDKit | |
| Molar Refractivity | 21.75599999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 102.031694052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| 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.
External Resources
Related
Related molecules
Other compounds with formula C4H6O3.
