2-Hexanone
CAS Number: 591-78-6
Molecular Mass: 100.16 g/mol
Formula: C6H12O
Smiles: CCCCC(C)=O
Melting point: -55.5 °C
Boiling point: 127.6 °C
Density: 0.8113 g/cm3
Dipole moment: 2.68 D
Refractive index: 1.403
Molecule 3D descriptors
| Descriptor | Value |
|---|---|
| PMI1 | 67.7726 |
| PMI2 | 480.2431 |
| PMI3 | 532.1452 |
| NPR1 | 0.1274 |
| NPR2 | 0.9025 |
| RadiusOfGyration | 2.3221 |
| InertialShapeFactor | 0.0133 |
| Eccentricity | 0.9919 |
| Asphericity | 0.6659 |
| SpherocityIndex | 0.1717 |
| PBF | 0.4670 |