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Molecule
3-Ethyl-2,4-Pentanedione
CAS: 1540-34-7 · C7H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1540-34-7
- Molecular Formula
- C7H12O2
- Molecular Mass
- 128.17 g/mol
Identifiers
CAS Registry Number
1540-34-7
SMILES
CCC(C(C)=O)C(C)=O
InChI Key
GUARKOVVHJSMRW-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O2/c1-4-7(5(2)8)6(3)9/h7H,4H2,1-3H3
Names and Synonyms
- 3-Ethyl-2,4-Pentanedione Synonym
- 2,4-Pentanedione, 3-ethyl- Synonym
- 3-Ethyl-2,4-pentanedione Synonym
- 3-Ethylacetylacetone Synonym
- 3-Acetyl-2-pentanone Synonym
- γ-Ethylacetylacetone Synonym
- NSC 73741 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.17 g/mol | CAS Common Chemistry |
| 128.171 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.953 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 128.083729624 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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MW = 128.17 g/mol; density = 0.950 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12O2.
