Geometry & MOs

Info

ID:	405692
PubChem CID:	135075013
Reduced:	O9C10H18 (1)
Stoich.:	A9B10C18 (1)
Weight, g/mol:	198.125594
ΔH_f, kcal/mol:	-401.0
Dipole, Da:	4.51
IP(EA), eV:	-10.07(0.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[(1S)-3,3-dimethyl-5-oxocyclohexyl]acetate

Drug info:

PubChemData

Smile

C1[C@H](C(C([C@@H](O1)O[C@@H]2CO[C@H](C(C2O)O)O)O)O)O

DOS

IR

Vibrations