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Beta-Propiolactone
CAS: 57-57-8 | C3H4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57-57-8
Molecular Formula:
C3H4O2
Molecular Weight:
72.063 g/mol
Names and Synonyms:
Beta-Propiolactone
Synonym
2-Oxetanone
Synonym
Hydracrylic acid, β-lactone
Synonym
Betaprone
Synonym
BPL
Synonym
Propanolide
Synonym
Propiolactone
Synonym
β-Propiolactone
Synonym
β-Propionolactone
Synonym
Propanoic acid, 3-hydroxy-, β-lactone
Synonym
1,3-Propiolactone
Synonym
3-Hydroxypropionic acid lactone
Synonym
3-Propanolide
Synonym
3-Propiolactone
Synonym
NSC 21626
Synonym
Identifiers:
SMILES:
O=C1CCO1
InChI:
InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 72.063 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 72.021129368 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.3 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.06669999999999998 | RDKit |
| molecular_mass | 72.06 g/mol | Legacy Database |
| density | 1.15 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Beta-Propiolactone None | Legacy Database |
| cas-boiling-point | 61 °C @ Press: 20 Torr None | Legacy Database |
| cas-canonical-smile | O=C1OCC1 None | Legacy Database |
| cas-density | 1.1460 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2 None | Legacy Database |
| cas-inchi-key | InChIKey=VEZXCJBBBCKRPI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -33.4 °C None | Legacy Database |
| cas-name | β-Propiolactone None | Legacy Database |
| wikipedia-name | beta-Propiolactone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 15.576 | RDKit |