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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 Weight:
100.11699999999999 g/mol
Names and Synonyms:
Acetylacetone
2,4-Pentandione
NSC 78795
NSC 77075
NSC 5575
NSC 54069
NSC 52336
NSC 2927
NSC 2679
NSC 139614
Pentan-2,4-dione
ACAC
2,4-Pentadione
Acetoacetone
2,4-Dioxopentane
2-Propanone, acetyl-
Diacetylmethane
Acetylacetone
2,4-Pentanedione
Identifiers:
SMILES:
CC(=O)CC(C)=O
InChI:
InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3
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 | 100.12 g/mol | Legacy Database |
| density | 0.97 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Acetylacetone None | Legacy Database |
| cas-boiling-point | 140 °C None | Legacy Database |
| cas-canonical-smile | O=C(C)CC(=O)C None | Legacy Database |
| cas-density | 0.9721 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=YRKCREAYFQTBPV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -23 °C None | Legacy Database |
| cas-name | Acetylacetone None | Legacy Database |
| wikipedia-name | Acetylacetone None | Legacy Database |
| LogP | 0.5545 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 100.11699999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 100.052429496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 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 | 25.97899999999999 | RDKit |
