Geometry & MOs

Info

ID:	407876
PubChem CID:	135080631
Reduced:	PC6O9H11 (1)
Stoich.:	AB6C9D11 (1)
Weight, g/mol:	197.141579
ΔH_f, kcal/mol:	-463.57
Dipole, Da:	3.31
IP(EA), eV:	-10.81(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

hexyl 3-cyano-2-methylpropanoate

Drug info:

PubChemData

Smile

C1[C@@H]([C@H](OC1(C(=O)O)O)COP(=O)(O)O)O

DOS

IR

Vibrations