Back to Search
Methyl Isobutyl Ketone
CAS: 108-10-1 | C6H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108-10-1
Molecular Formula:
C6H12O
Molecular Mass:
100.16 g/mol
Names and Synonyms:
Methyl Isobutyl Ketone
2-Pentanone, 4-methyl-
4-Methyl-2-pentanone
Isobutyl methyl ketone
Methyl isobutyl ketone
2-Methyl-4-pentanone
MIBK
MIK
Hexone
4-Methyl-2-oxopentane
Isopropylacetone
2-Methylpropyl methyl ketone
Methyl iso-butyl ketone
Methyl 2-methylpropyl ketone
NSC 5712
ZMD-D
Identifiers:
SMILES:
CC(=O)CC(C)C
InChI:
InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3
Key Properties
Boiling Point
115.8 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-85 °C
CAS Common Chemistry
Density
0.80 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 | 100.16 g/mol | CAS Common Chemistry |
| 100.16099999999999 g/mol | RDKit | |
| 100.088815004 g/mol | RDKit | |
| Density | 0.80 g/cm³ | CAS Common Chemistry |
| 0.8042 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methyl_isobutyl_ketone | CAS Common Chemistry |
| Boiling Point | 115.8 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NTIZESTWPVYFNL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -85 °C | CAS Common Chemistry |
| Name | Methyl isobutyl ketone | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.6215 | RDKit |
| Molar Refractivity | 30.13599999999998 | RDKit |
