Geometry & MOs

Info

ID:	142139
PubChem CID:	52988011
Reduced:	BN2O2C19H21 (1)
Stoich.:	AB2C2D19E21 (1)
Weight, g/mol:	142.09938
ΔH_f, kcal/mol:	-97.41
Dipole, Da:	5.86
IP(EA), eV:	-8.69(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(hydroxymethyl)-4-methylcyclohexan-1-one

Drug info:

PubChemData

Smile

B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)N=CN3C4=CC=CC=C4

DOS

IR

Vibrations