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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 Mass:
128.17 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
Key Properties
Boiling Point
178.5 °C
CAS Common Chemistry
Melting Point
132-133 °C
CAS Common Chemistry
Density
0.95 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 | 128.17 g/mol | CAS Common Chemistry |
| 128.171 g/mol | RDKit | |
| 128.083729624 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.953 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 178.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C)C(C(=O)C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O2/c1-4-7(5(2)8)6(3)9/h7H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GUARKOVVHJSMRW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 132-133 °C | CAS Common Chemistry |
| Name | 3-Ethyl-2,4-pentanedione | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 1.1906 | RDKit |
| Molar Refractivity | 35.142999999999994 | RDKit |
