Back to Search
Molecule
3-Methyl-2,4-Pentanedione
CAS: 815-57-6 · C6H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 815-57-6
- Molecular Formula
- C6H10O2
- Molecular Mass
- 114.14 g/mol
Identifiers
CAS Registry Number
815-57-6
SMILES
CC(=O)C(C)C(C)=O
InChI Key
GSOHKPVFCOWKPU-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O2/c1-4(5(2)7)6(3)8/h4H,1-3H3
Names and Synonyms
- 3-Methyl-2,4-Pentanedione Synonym
- 2,4-Pentanedione, 3-methyl- Synonym
- 3-Methyl-2,4-pentanedione Synonym
- 3-Methylacetylacetone Synonym
- 3-Methylacetoacetone Synonym
- NSC 100644 Synonym
- NSC 100645 Synonym
- NSC 15756 Synonym
- 3-Methylpentan-2,4-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.14 g/mol | CAS Common Chemistry |
| 114.14399999999999 g/mol | RDKit | |
| 114.144 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9769 g/cm3 @ 19.4 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(C)C(C(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O2/c1-4(5(2)7)6(3)8/h4H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GSOHKPVFCOWKPU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 203 °C | CAS Common Chemistry |
| Name | 3-Methyl-2,4-pentanedione | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 0.8005 | RDKit |
| Molar Refractivity | 30.525999999999986 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 114.06807956 g/mol | RDKit |
| Boiling Point | 60-65 °C @ 13 Torr | CAS Common Chemistry |
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
Convert
Quick conversion
MW = 114.14 g/mol; density = 0.980 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O2.
