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Diacetyl
CAS: 431-03-8 | C4H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
431-03-8
Molecular Formula:
C4H6O2
Molecular Weight:
86.08999999999999 g/mol
Names and Synonyms:
Diacetyl
Synonym
2,3-Butanedione
Synonym
Biacetyl
Synonym
Diacetyl
Synonym
2,3-Diketobutane
Synonym
Dimethyl diketone
Synonym
Dimethylglyoxal
Synonym
Butanedione
Synonym
2,3-Butadione
Synonym
2,3-Dioxobutane
Synonym
NSC 8750
Synonym
Identifiers:
SMILES:
CC(=O)C(C)=O
InChI:
InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3
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 | 86.09 g/mol | Legacy Database |
| density | 0.99 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Diacetyl None | Legacy Database |
| cas-boiling-point | 88 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | O=C(C(=O)C)C None | Legacy Database |
| cas-density | 0.990 g/cm3 @ Temp: 15 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=QSJXEFYPDANLFS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -2.4 °C None | Legacy Database |
| cas-name | Butanedione None | Legacy Database |
| wikipedia-name | Diacetyl None | Legacy Database |
| LogP | 0.1644000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 86.08999999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 86.036779432 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 | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 34.14 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.36199999999999 | RDKit |