Diacetone Alcohol
CAS Number: 123-42-2
Molecular Mass: 116.16 g/mol
Formula: C6H12O2
Smiles: CC(=O)CC(C)(C)O
Melting point: 525.0 °C
Boiling point: 404.4 °C
Density: - g/cm3
Dipole moment: - D
Refractive index: 10.7116
Molecule 3D descriptors
| Descriptor | Value |
|---|---|
| PMI1 | 145.2627 |
| PMI2 | 381.2526 |
| PMI3 | 414.6210 |
| NPR1 | 0.3504 |
| NPR2 | 0.9195 |
| RadiusOfGyration | 2.0127 |
| InertialShapeFactor | 0.0063 |
| Eccentricity | 0.9366 |
| Asphericity | 0.2921 |
| SpherocityIndex | 0.3997 |
| PBF | 0.6850 |