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Ethyl Glycidate
CAS: 4660-80-4 | C5H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4660-80-4
Molecular Formula:
C5H8O3
Molecular Mass:
116.12 g/mol
Names and Synonyms:
Ethyl Glycidate
2-Oxiranecarboxylic acid, ethyl ester
Glycidic acid, ethyl ester
Oxiranecarboxylic acid, ethyl ester
Ethyl glycidate
Ethyl oxiranecarboxylate
(Ethoxycarbonyl)oxirane
Ethyl 2-oxiranecarboxylate
Oxirane-2-carboxylic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)C1CO1
InChI:
InChI=1S/C5H8O3/c1-2-7-5(6)4-3-8-4/h4H,2-3H2,1H3
Key Properties
Boiling Point
88-90 °C @ Press: 60 Torr
CAS Common Chemistry
Density
1.09 g/cm³
CAS Common Chemistry
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 | 116.12 g/mol | CAS Common Chemistry |
| 116.11599999999999 g/mol | RDKit | |
| 116.047344116 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.085 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 88-90 °C @ Press: 60 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C1OC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O3/c1-2-7-5(6)4-3-8-4/h4H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LSGWSXRILNPXKJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl glycidate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.83 Ų | RDKit |
| LogP | -0.05170000000000008 | RDKit |
| Molar Refractivity | 26.37299999999999 | RDKit |
