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Molecule
Diacetyl
CAS: 431-03-8 · C4H6O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 431-03-8
- Molecular Formula
- C4H6O2
- Molecular Mass
- 86.09 g/mol
Identifiers
CAS Registry Number
431-03-8
SMILES
CC(=O)C(C)=O
InChI Key
QSJXEFYPDANLFS-UHFFFAOYSA-N
InChI
InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 86.09 g/mol | CAS Common Chemistry |
| 86.08999999999999 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.990 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diacetyl | 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 |
| 0.1644 | RDKit | |
| Molar Refractivity | 21.36199999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 86.036779432 g/mol | RDKit |
| Boiling Point | 88 °C @ 760 Torr | CAS Common Chemistry |
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 = 86.09 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6O2.
