Compound Structure

Acetylacetone

CAS Number: 123-54-6

Molecular Mass: 100.12 g/mol

Formula: C5H8O2

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

Melting point: -23.2 °C

Boiling point: 138.0 °C

Density: 0.9721 g/cm3

Dipole moment: - D

Refractive index: 1.4494

Molecule 3D descriptors

Descriptor Value
PMI1 121.8909
PMI2 264.6819
PMI3 332.3357
NPR1 0.3668
NPR2 0.7964
RadiusOfGyration 1.8948
InertialShapeFactor 0.0065
Eccentricity 0.9303
Asphericity 0.2680
SpherocityIndex 0.4688
PBF 0.7040