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Molecule
Diketene
CAS: 674-82-8 · C4H4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 674-82-8
- Molecular Formula
- C4H4O2
- Molecular Mass
- 84.07 g/mol
Identifiers
CAS Registry Number
674-82-8
SMILES
C=C1CC(=O)O1
InChI Key
WASQWSOJHCZDFK-UHFFFAOYSA-N
InChI
InChI=1S/C4H4O2/c1-3-2-4(5)6-3/h1-2H2
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 84.07 g/mol | CAS Common Chemistry |
| 84.07399999999998 g/mol | RDKit | |
| 84.074 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.0897 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diketene | CAS Common Chemistry |
| Boiling Point | 127.4 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(=C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H4O2/c1-3-2-4(5)6-3/h1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WASQWSOJHCZDFK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -6.5 °C | CAS Common Chemistry |
| Name | Diketene | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 0.44699999999999995 | RDKit |
| 0.447 | RDKit | |
| Molar Refractivity | 19.848999999999993 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 84.021129368 g/mol | RDKit |
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 = 84.07 g/mol; density = 1.090 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H4O2.
