Compound Structure

1,4-Butanediol

CAS Number: 110-63-4

Molecular Mass: 90.12 g/mol

Formula: C4H10O2

Smiles: OCCCCO

Melting point: 552.5 °C

Boiling point: 404.4 °C

Density: - g/cm3

Dipole moment: - D

Refractive index: 10.723

Molecule 3D descriptors

Descriptor Value
PMI1 31.0277
PMI2 435.3434
PMI3 451.2863
NPR1 0.0688
NPR2 0.9647
RadiusOfGyration 2.2564
InertialShapeFactor 0.0311
Eccentricity 0.9976
Asphericity 0.8083
SpherocityIndex 0.2724
PBF 0.5667