Geometry & MOs

Info

ID:	229426
PubChem CID:	87567624
Reduced:	NO2C18H31 (1)
Stoich.:	AB2C18D31 (1)
Weight, g/mol:	222.146724
ΔH_f, kcal/mol:	-125.95
Dipole, Da:	4.95
IP(EA), eV:	-9.65(0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

butane-1,4-diol;ethyl 4-hydroxybutanoate

Drug info:

PubChemData

Smile

CCCCCCCCCC(=O)CC(=O)N1C(C=CC1C)C

DOS

IR

Vibrations