Geometry & MOs

Info

ID:	48954
PubChem CID:	11528517
Reduced:	O3C11H16 (1)
Stoich.:	A3B11C16 (1)
Weight, g/mol:	196.14633
ΔH_f, kcal/mol:	-145.67
Dipole, Da:	3.11
IP(EA), eV:	-9.35(0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-3-[(1S,4R)-4-methyl-2-oxocyclohexyl]butanal

Drug info:

PubChemData

Smile

CC1=CC[C@@H]([C@H](C1)OC(=O)C)C(=O)C

DOS

IR

Vibrations