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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
Names and Synonyms:
3-Methyl-2,4-Pentanedione
2,4-Pentanedione, 3-methyl-
3-Methyl-2,4-pentanedione
3-Methylacetylacetone
3-Methylacetoacetone
NSC 100644
NSC 100645
NSC 15756
3-Methylpentan-2,4-dione
Identifiers:
SMILES:
CC(=O)C(C)C(C)=O
InChI:
InChI=1S/C6H10O2/c1-4(5(2)7)6(3)8/h4H,1-3H3
Key Properties
Boiling Point
60-65 °C @ Press: 13 Torr
CAS Common Chemistry
Melting Point
203 °C
CAS Common Chemistry
Density
0.98 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 | 114.14 g/mol | CAS Common Chemistry |
| 114.14399999999999 g/mol | RDKit | |
| 114.06807956 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9769 g/cm3 @ Temp: 19.4 °C | CAS Common Chemistry | |
| Boiling Point | 60-65 °C @ Press: 13 Torr | 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 | RDKit |
