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Ethyl (2S)-2-Oxiraneacetate
CAS: 112083-63-3 | C6H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112083-63-3
Molecular Formula:
C6H10O3
Molecular Mass:
130.14 g/mol
Names and Synonyms:
Ethyl (2S)-2-Oxiraneacetate
2-Oxiraneacetic acid, ethyl ester, (2S)-
Oxiraneacetic acid, ethyl ester, (S)-
Oxiraneacetic acid, ethyl ester, (2S)-
Ethyl (2S)-2-oxiraneacetate
Ethyl (S)-3,4-epoxybutanoate
(S)-Ethyl 2-(oxiran-2-yl)acetate
Identifiers:
SMILES:
CCOC(=O)C[C@H]1CO1
InChI:
InChI=1S/C6H10O3/c1-2-8-6(7)3-5-4-9-5/h5H,2-4H2,1H3/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 | 130.14 g/mol | CAS Common Chemistry |
| 130.143 g/mol | RDKit | |
| 130.06299418 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)CC1OC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O3/c1-2-8-6(7)3-5-4-9-5/h5H,2-4H2,1H3/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WHUSTVAXKRFVPD-YFKPBYRVSA-N | CAS Common Chemistry |
| Name | Ethyl (2S)-2-oxiraneacetate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.83 Ų | RDKit |
| LogP | 0.33840000000000003 | RDKit |
| Molar Refractivity | 30.989999999999988 | RDKit |
