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Methyl Isopropyl Ketone
CAS: 563-80-4 | C5H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
563-80-4
Molecular Formula:
C5H10O
Molecular Weight:
86.134 g/mol
Names and Synonyms:
Methyl Isopropyl Ketone
Synonym
2-Butanone, 3-methyl-
Synonym
3-Methyl-2-butanone
Synonym
Isopropyl methyl ketone
Synonym
Methyl isopropyl ketone
Synonym
2-Acetylpropane
Synonym
2-Methylbutan-3-one
Synonym
NSC 9379
Synonym
MIPK
Synonym
Identifiers:
SMILES:
CC(=O)C(C)C
InChI:
InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,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 | 86.134 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 86.07316494 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 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 | 1.2314 | RDKit |
| cas-density | 0.80 g/cm3 None | Legacy Database |
| molecular_mass | 86.13 g/mol | Legacy Database |
| cas-canonical-smile | O=C(C)C(C)C None | Legacy Database |
| density | 0.80 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Methyl_isopropyl_ketone None | Legacy Database |
| cas-boiling-point | 93 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=SYBYTAAJFKOIEJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -92 °C None | Legacy Database |
| cas-name | 3-Methyl-2-butanone None | Legacy Database |
| wikipedia-name | Methyl isopropyl ketone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.518999999999988 | RDKit |