Back to Search
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
2-Butanone, 3-methyl-
3-Methyl-2-butanone
Isopropyl methyl ketone
Methyl isopropyl ketone
2-Acetylpropane
2-Methylbutan-3-one
NSC 9379
MIPK
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | cas-canonical-smile | O=C(C)C(C)C | Legacy Database |
| cas-density | 0.80 g/cm3 | Legacy Database | |
| molecular_mass | 86.13 g/mol | Legacy Database | |
| density | 0.80 g/cm³ | Legacy Database | |
| wikipedia_url | https://en.wikipedia.org/wiki/Methyl_isopropyl_ketone | Legacy Database | |
| cas-boiling-point | 93 °C | Legacy Database | |
| cas-inchi | InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3 | Legacy Database | |
| cas-inchi-key | InChIKey=SYBYTAAJFKOIEJ-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | -92 °C | Legacy Database | |
| cas-name | 3-Methyl-2-butanone | Legacy Database | |
| wikipedia-name | Methyl isopropyl ketone | Legacy Database | |
| LogP | 1.2314 | RDKit | |
| Molecular | Molecular Weight | 86.134 g/mol | RDKit |
| Exact | Exact Molecular Weight | 86.07316494 g/mol | RDKit |
| Heavy | Heavy Atom Count | 6 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 17.07 Ų | RDKit |
| Molar | Molar Refractivity | 25.518999999999988 | RDKit |
