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3-Ethyl-2,4-Pentanedione
CAS: 1540-34-7 | C7H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1540-34-7
Molecular Formula:
C7H12O2
Molecular Weight:
128.171 g/mol
Names and Synonyms:
3-Ethyl-2,4-Pentanedione
2,4-Pentanedione, 3-ethyl-
3-Ethyl-2,4-pentanedione
3-Ethylacetylacetone
3-Acetyl-2-pentanone
γ-Ethylacetylacetone
NSC 73741
Identifiers:
SMILES:
CCC(C(C)=O)C(C)=O
InChI:
InChI=1S/C7H12O2/c1-4-7(5(2)8)6(3)9/h7H,4H2,1-3H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.171 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.083729624 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 34.14 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.1906 | RDKit |
| molecular_mass | 128.17 g/mol | Legacy Database |
| density | 0.95 g/cm³ | Legacy Database |
| cas-boiling-point | 178.5 °C None | Legacy Database |
| cas-canonical-smile | O=C(C)C(C(=O)C)CC None | Legacy Database |
| cas-density | 0.953 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H12O2/c1-4-7(5(2)8)6(3)9/h7H,4H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=GUARKOVVHJSMRW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 132-133 °C None | Legacy Database |
| cas-name | 3-Ethyl-2,4-pentanedione None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.142999999999994 | RDKit |
