Geometry & MOs

Info

ID:	379894
PubChem CID:	134964013
Reduced:	O3C9H16 (1)
Stoich.:	A3B9C16 (1)
Weight, g/mol:	276.172545
ΔH_f, kcal/mol:	-149.29
Dipole, Da:	1.85
IP(EA), eV:	-9.96(1.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1R,2R,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexyl] benzoate

Drug info:

PubChemData

Smile

CCC[C@@H]1[C@H]2COC[C@]2(CO1)O

DOS

IR

Vibrations