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6-Methyl-2,4-Heptanedione
CAS: 3002-23-1 | C8H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3002-23-1
Molecular Formula:
C8H14O2
Molecular Mass:
142.20 g/mol
Names and Synonyms:
6-Methyl-2,4-Heptanedione
2,4-Heptanedione, 6-methyl-
6-Methyl-2,4-heptanedione
Isovalerylacetone
2-Methyl-4,6-heptanedione
NSC 42238
NSC 42240
NSC 46469
NSC 94
Identifiers:
SMILES:
CC(=O)CC(=O)CC(C)C
InChI:
InChI=1S/C8H14O2/c1-6(2)4-8(10)5-7(3)9/h6H,4-5H2,1-3H3
Key Properties
Boiling Point
97-100 °C @ Press: 50 Torr
CAS Common Chemistry
Density
0.92 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 | 142.20 g/mol | CAS Common Chemistry |
| 142.19799999999998 g/mol | RDKit | |
| 142.099379688 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9203 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 97-100 °C @ Press: 50 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CC(=O)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O2/c1-6(2)4-8(10)5-7(3)9/h6H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IGMOYJSFRIASIE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Methyl-2,4-heptanedione | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 1.5807 | RDKit |
| Molar Refractivity | 39.760000000000005 | RDKit |
