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Molecule
Ethyl Propiolate
CAS: 623-47-2 · C5H6O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 623-47-2
- Molecular Formula
- C5H6O2
- Molecular Mass
- 98.10 g/mol
Identifiers
CAS Registry Number
623-47-2
SMILES
C#CC(=O)OCC
InChI Key
FMVJYQGSRWVMQV-UHFFFAOYSA-N
InChI
InChI=1S/C5H6O2/c1-3-5(6)7-4-2/h1H,4H2,2H3
Names and Synonyms
- Ethyl Propiolate Synonym
- 2-Propynoic acid, ethyl ester Synonym
- Propiolic acid, ethyl ester Synonym
- Ethyl 2-propynoate Synonym
- Ethyl propiolate Synonym
- Ethyl propynoate Synonym
- Ethyl acetylenecarboxylate Synonym
- (Ethoxycarbonyl)acetylene Synonym
- Carboethoxyacetylene Synonym
- Ethyl acetylenemonocarboxylate Synonym
- Ethyl propargylate Synonym
- NSC 60551 Synonym
- Propynoic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 98.10 g/mol | CAS Common Chemistry |
| 98.101 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethyl_propiolate | CAS Common Chemistry |
| Boiling Point | 120 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C#C)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H6O2/c1-3-5(6)7-4-2/h1H,4H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FMVJYQGSRWVMQV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 159-161 °C | CAS Common Chemistry |
| Name | Ethyl propiolate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.18269999999999997 | RDKit |
| 0.1827 | RDKit | |
| Molar Refractivity | 25.46599999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 98.036779432 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 = 98.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6O2.
