Methyl isobutyl ketone
CAS Number: 108-10-1
Molecular Mass: 100.16 g/mol
Formula: C6H12O
Smiles: O=C(C)CC(C)C
Melting point: -84.7 °C
Boiling point: 116.5 °C
Density: 0.7965 g/cm3
Dipole moment: - D
Refractive index: 1.3962
Density as a function of temperature
| Temperature [K] | Density | Reference | Comment |
|---|---|---|---|
| 273.15 | 0.815 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 283.15 | 0.808 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 293.15 | 0.801 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 303.15 | 0.794 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 313.15 | 0.787 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 323.15 | 0.78 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 333.15 | 0.773 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 343.15 | 0.766 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 353.15 | 0.759 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 363.15 | 0.752 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
| 373.15 | 0.745 | W. M. Haynes, CRC Handbook of Chemistry and Physics, 97th Ed | - |
Molecule 3D descriptors
| Descriptor | Value |
|---|---|
| PMI1 | 106.6470 |
| PMI2 | 339.9131 |
| PMI3 | 380.9411 |
| NPR1 | 0.2800 |
| NPR2 | 0.8923 |
| RadiusOfGyration | 2.0325 |
| InertialShapeFactor | 0.0084 |
| Eccentricity | 0.9600 |
| Asphericity | 0.3836 |
| SpherocityIndex | 0.2940 |
| PBF | 0.5588 |