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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 Mass:
72.06 g/mol
Names and Synonyms:
Beta-Propiolactone
2-Oxetanone
Hydracrylic acid, β-lactone
Betaprone
BPL
Propanolide
Propiolactone
β-Propiolactone
β-Propionolactone
Propanoic acid, 3-hydroxy-, β-lactone
1,3-Propiolactone
3-Hydroxypropionic acid lactone
3-Propanolide
3-Propiolactone
NSC 21626
Identifiers:
SMILES:
O=C1CCO1
InChI:
InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2
Key Properties
Boiling Point
61 °C @ Press: 20 Torr
CAS Common Chemistry
Melting Point
-33.4 °C
CAS Common Chemistry
Density
1.15 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 | 72.06 g/mol | CAS Common Chemistry |
| 72.063 g/mol | RDKit | |
| 72.021129368 g/mol | RDKit | |
| Density | 1.15 g/cm³ | CAS Common Chemistry |
| 1.1460 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Beta-Propiolactone | CAS Common Chemistry |
| Boiling Point | 61 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1OCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VEZXCJBBBCKRPI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -33.4 °C | CAS Common Chemistry |
| Name | β-Propiolactone | CAS Common Chemistry |
| beta-Propiolactone | CAS Common Chemistry | |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | -0.06669999999999998 | RDKit |
| Molar Refractivity | 15.576 | RDKit |
