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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 Weight:
100.16099999999999 g/mol
Names and Synonyms:
Methyl Isobutyl Ketone
ZMD-D
NSC 5712
Methyl 2-methylpropyl ketone
Methyl iso-butyl ketone
2-Methylpropyl methyl ketone
Isopropylacetone
4-Methyl-2-oxopentane
Hexone
MIK
MIBK
2-Methyl-4-pentanone
Methyl isobutyl ketone
Isobutyl methyl ketone
4-Methyl-2-pentanone
2-Pentanone, 4-methyl-
Identifiers:
SMILES:
CC(=O)CC(C)C
InChI:
InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3
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 | 100.16099999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 100.088815004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 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 | 1.6215 | RDKit |
| molecular_mass | 100.16 g/mol | Legacy Database |
| density | 0.80 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Methyl_isobutyl_ketone None | Legacy Database |
| cas-boiling-point | 115.8 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | O=C(C)CC(C)C None | Legacy Database |
| cas-density | 0.8042 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=NTIZESTWPVYFNL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -85 °C None | Legacy Database |
| cas-name | Methyl isobutyl ketone None | Legacy Database |
| wikipedia-name | Methyl isobutyl ketone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.13599999999998 | RDKit |
