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Diketene
CAS: 674-82-8 | C4H4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
674-82-8
Molecular Formula:
C4H4O2
Molecular Weight:
84.07399999999998 g/mol
Names and Synonyms:
Diketene
Synonym
2-Oxetanone, 4-methylene-
Synonym
3-Butenoic acid, 3-hydroxy-, β-lactone
Synonym
Diketene
Synonym
Ethenone, dimer
Synonym
4-Methylene-2-oxetanone
Synonym
Ketene dimer
Synonym
NSC 93783
Synonym
Identifiers:
SMILES:
C=C1CC(=O)O1
InChI:
InChI=1S/C4H4O2/c1-3-2-4(5)6-3/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 |
|---|---|---|
| wikipedia-name | Diketene None | Legacy Database |
| molecular_mass | 84.07 g/mol | Legacy Database |
| density | 1.09 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Diketene None | Legacy Database |
| cas-boiling-point | 127.4 °C None | Legacy Database |
| cas-canonical-smile | O=C1OC(=C)C1 None | Legacy Database |
| cas-density | 1.0897 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C4H4O2/c1-3-2-4(5)6-3/h1-2H2 None | Legacy Database |
| cas-inchi-key | InChIKey=WASQWSOJHCZDFK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -6.5 °C None | Legacy Database |
| cas-name | Diketene None | Legacy Database |
| LogP | 0.44699999999999995 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 84.07399999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 84.021129368 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 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 | 19.848999999999993 | RDKit |