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Molecule
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
Identifiers
CAS Registry Number
57-57-8
SMILES
O=C1CCO1
InChI Key
VEZXCJBBBCKRPI-UHFFFAOYSA-N
InChI
InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 72.06 g/mol | CAS Common Chemistry |
| 72.063 g/mol | RDKit | |
| Density | 1.15 g/cm³ | CAS Common Chemistry |
| 1.1460 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Beta-Propiolactone | 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 |
| -0.0667 | RDKit | |
| Molar Refractivity | 15.576 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 72.021129368 g/mol | RDKit |
| Boiling Point | 61 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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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Quick conversion
MW = 72.06 g/mol; density = 1.150 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H4O2.
