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Molecule
Acetylacetone
CAS: 123-54-6 · C5H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 123-54-6
- Molecular Formula
- C5H8O2
- Molecular Mass
- 100.12 g/mol
Identifiers
CAS Registry Number
123-54-6
SMILES
CC(=O)CC(C)=O
InChI Key
YRKCREAYFQTBPV-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3
Names and Synonyms
- Acetylacetone Common Name
- 2,4-Pentanedione Synonym
- Acetylacetone Synonym
- Diacetylmethane Synonym
- 2-Propanone, acetyl- Synonym
- 2,4-Dioxopentane Synonym
- Acetoacetone Synonym
- 2,4-Pentadione Synonym
- ACAC Synonym
- Pentan-2,4-dione Synonym
- NSC 139614 Synonym
- NSC 2679 Synonym
- NSC 2927 Synonym
- NSC 52336 Synonym
- NSC 54069 Synonym
- NSC 5575 Synonym
- NSC 77075 Synonym
- NSC 78795 Synonym
- 2,4-Pentandione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.12 g/mol | CAS Common Chemistry |
| 100.11699999999999 g/mol | RDKit | |
| 100.117 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9721 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Acetylacetone | CAS Common Chemistry |
| Boiling Point | 140 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YRKCREAYFQTBPV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -23 °C | CAS Common Chemistry |
| Name | Acetylacetone | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 0.5545 | RDKit |
| Molar Refractivity | 25.97899999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 100.052429496 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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Quick conversion
MW = 100.12 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8O2.
