Geometry & MOs

Info

ID:	11192
PubChem CID:	111655
Reduced:	O5C13H28 (1)
Stoich.:	A5B13C28 (1)
Weight, g/mol:	264.193674
ΔH_f, kcal/mol:	-276.19
Dipole, Da:	4.16
IP(EA), eV:	-10.29(0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;heptanoic acid

Drug info:

PubChemData

Smile

CCCCCCC(=O)O.CCC(CO)(CO)CO

DOS

IR

Vibrations