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Molecule
3-Oxetanone
CAS: 6704-31-0 · C3H4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6704-31-0
- Molecular Formula
- C3H4O2
- Molecular Mass
- 72.06 g/mol
Identifiers
CAS Registry Number
6704-31-0
SMILES
O=C1COC1
InChI Key
ROADCYAOHVSOLQ-UHFFFAOYSA-N
InChI
InChI=1S/C3H4O2/c4-3-1-5-2-3/h1-2H2
Names and Synonyms
- 3-Oxetanone Synonym
- 3-Oxetanone Synonym
- 2-Propanone, 1,3-epoxy- Synonym
- Oxetan-3-one 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 | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Oxetanone | CAS Common Chemistry |
| Canonical SMILES | O=C1COC1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H4O2/c4-3-1-5-2-3/h1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ROADCYAOHVSOLQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Oxetanone | 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 | -0.4143 | RDKit |
| Molar Refractivity | 15.826 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 | 58-60 °C @ 150 Torr | CAS Common Chemistry |
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 = 72.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H4O2.
