Compound Structure

Diacetone Alcohol

CAS Number: 123-42-2

Molecular Mass: 116.16 g/mol

Formula: C6H12O2

Smiles: CC(=O)CC(C)(C)O

Melting point: -47.0 °C

Boiling point: 167.9 °C

Density: 0.938 g/cm3

Dipole moment: - D

Refractive index: 1.4232

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