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Molecule
Ethyl (2S)-2-Oxiraneacetate
CAS: 112083-63-3 · C6H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 112083-63-3
- Molecular Formula
- C6H10O3
- Molecular Mass
- 130.14 g/mol
Identifiers
CAS Registry Number
112083-63-3
SMILES
CCOC(=O)C[C@H]1CO1
InChI Key
WHUSTVAXKRFVPD-YFKPBYRVSA-N
InChI
InChI=1S/C6H10O3/c1-2-8-6(7)3-5-4-9-5/h5H,2-4H2,1H3/t5-/m0/s1
Names and Synonyms
- Ethyl (2S)-2-Oxiraneacetate Synonym
- 2-Oxiraneacetic acid, ethyl ester, (2S)- Synonym
- Oxiraneacetic acid, ethyl ester, (S)- Synonym
- Oxiraneacetic acid, ethyl ester, (2S)- Synonym
- Ethyl (2S)-2-oxiraneacetate Synonym
- Ethyl (S)-3,4-epoxybutanoate Synonym
- (S)-Ethyl 2-(oxiran-2-yl)acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.14 g/mol | CAS Common Chemistry |
| 130.143 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 |
| 35.53 Ų | chempirical lib | |
| LogP | 0.33840000000000003 | RDKit |
| 0.3384 | RDKit | |
| Molar Refractivity | 30.989999999999988 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 130.06299418 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 130.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O3.
