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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 Mass:
142.24 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
Key Properties
Boiling Point
168 °C
CAS Common Chemistry
Melting Point
-41.5 °C
CAS Common Chemistry
Density
0.81 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 | 142.24 g/mol | CAS Common Chemistry |
| 142.242 g/mol | RDKit | |
| 142.135765196 g/mol | RDKit | |
| Density | 0.81 g/cm³ | CAS Common Chemistry |
| 0.8062 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 168 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(CC(C)C)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H18O/c1-7(2)5-9(10)6-8(3)4/h7-8H,5-6H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PTTPXKJBFFKCEK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -41.5 °C | CAS Common Chemistry |
| Name | Isobutyl ketone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.6477000000000013 | RDKit |
| Molar Refractivity | 43.917000000000016 | RDKit |
