Geometry & MOs

Info

ID:	337936
PubChem CID:	127258559
Reduced:	NO3C18H21 (1)
Stoich.:	AB3C18D21 (1)
Weight, g/mol:	167.094629
ΔH_f, kcal/mol:	-66.72
Dipole, Da:	1.91
IP(EA), eV:	-8.96(-0.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(E)-3-cyano-2-methylprop-2-enyl] butanoate

Drug info:

PubChemData

Smile

CCCC(=O)OCC1=CC(=CC=C1)NOCC2=CC=CC=C2

DOS

IR

Vibrations