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Ethyl Propiolate
CAS: 623-47-2 | C5H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
623-47-2
Molecular Formula:
C5H6O2
Molecular Weight:
98.101 g/mol
Names and Synonyms:
Ethyl Propiolate
2-Propynoic acid, ethyl ester
Propiolic acid, ethyl ester
Ethyl 2-propynoate
Ethyl propiolate
Ethyl propynoate
Ethyl acetylenecarboxylate
(Ethoxycarbonyl)acetylene
Carboethoxyacetylene
Ethyl acetylenemonocarboxylate
Ethyl propargylate
NSC 60551
Propynoic acid ethyl ester
Identifiers:
SMILES:
C#CC(=O)OCC
InChI:
InChI=1S/C5H6O2/c1-3-5(6)7-4-2/h1H,4H2,2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 98.10 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Ethyl_propiolate None | Legacy Database |
| cas-boiling-point | 120 °C None | Legacy Database |
| cas-canonical-smile | O=C(C#C)OCC None | Legacy Database |
| cas-inchi | InChI=1S/C5H6O2/c1-3-5(6)7-4-2/h1H,4H2,2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=FMVJYQGSRWVMQV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 159-161 °C None | Legacy Database |
| cas-name | Ethyl propiolate None | Legacy Database |
| wikipedia-name | Ethyl propiolate None | Legacy Database |
| LogP | 0.18269999999999997 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 98.101 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 98.036779432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 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 | 26.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.46599999999999 | RDKit |
