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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 Weight:
72.063 g/mol
Names and Synonyms:
3-Oxetanone
Synonym
3-Oxetanone
Synonym
2-Propanone, 1,3-epoxy-
Synonym
Oxetan-3-one
Synonym
Identifiers:
SMILES:
O=C1COC1
InChI:
InChI=1S/C3H4O2/c4-3-1-5-2-3/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 72.06 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/3-Oxetanone None | Legacy Database |
| cas-boiling-point | 58-60 °C @ Press: 150 Torr None | Legacy Database |
| cas-canonical-smile | O=C1COC1 None | Legacy Database |
| cas-inchi | InChI=1S/C3H4O2/c4-3-1-5-2-3/h1-2H2 None | Legacy Database |
| cas-inchi-key | InChIKey=ROADCYAOHVSOLQ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Oxetanone None | Legacy Database |
| wikipedia-name | 3-Oxetanone None | Legacy Database |
| LogP | -0.4143 | RDKit |
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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 15.826 | RDKit |