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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 Mass:
86.09 g/mol
Names and Synonyms:
Diacetyl
2,3-Butanedione
Biacetyl
Diacetyl
2,3-Diketobutane
Dimethyl diketone
Dimethylglyoxal
Butanedione
2,3-Butadione
2,3-Dioxobutane
NSC 8750
Identifiers:
SMILES:
CC(=O)C(C)=O
InChI:
InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3
Key Properties
Boiling Point
88 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-2.4 °C
CAS Common Chemistry
Density
0.99 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 86.09 g/mol | CAS Common Chemistry |
| 86.08999999999999 g/mol | RDKit | |
| 86.036779432 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.990 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diacetyl | CAS Common Chemistry |
| Boiling Point | 88 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QSJXEFYPDANLFS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -2.4 °C | CAS Common Chemistry |
| Name | Butanedione | CAS Common Chemistry |
| Diacetyl | CAS Common Chemistry | |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 0.1644000000000001 | RDKit |
| Molar Refractivity | 21.36199999999999 | RDKit |
