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Isobutyl Ketone
CAS: 108-83-8 | C9H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108-83-8
Molecular Formula:
C9H18O
Molecular Weight:
142.242 g/mol
Names and Synonyms:
Isobutyl Ketone
4-Heptanone, 2,6-dimethyl-
2,6-Dimethyl-4-heptanone
DIBK
Diisobutyl ketone
s-Diisopropylacetone
Isobutyl ketone
Isovalerone
DIBC
NSC 15136
NSC 406913
Identifiers:
SMILES:
CC(C)CC(=O)CC(C)C
InChI:
InChI=1S/C9H18O/c1-7(2)5-9(10)6-8(3)4/h7-8H,5-6H2,1-4H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.242 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.135765196 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.6477000000000013 | RDKit |
| molecular_mass | 142.24 g/mol | Legacy Database |
| density | 0.81 g/cm³ | Legacy Database |
| cas-boiling-point | 168 °C None | Legacy Database |
| cas-canonical-smile | O=C(CC(C)C)CC(C)C None | Legacy Database |
| cas-density | 0.8062 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H18O/c1-7(2)5-9(10)6-8(3)4/h7-8H,5-6H2,1-4H3 None | Legacy Database |
| cas-inchi-key | InChIKey=PTTPXKJBFFKCEK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -41.5 °C None | Legacy Database |
| cas-name | Isobutyl ketone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.917000000000016 | RDKit |
