Geometry & MOs

Info

ID:	408208
PubChem CID:	135080969
Reduced:	NOC12H13 (1)
Stoich.:	ABC12D13 (1)
Weight, g/mol:	228.172545
ΔH_f, kcal/mol:	-5.79
Dipole, Da:	4.53
IP(EA), eV:	-9.92(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(6-hydroxy-6-methylheptan-2-yl)oxan-2-one

Drug info:

PubChemData

Smile

C[C@@H](CC(=O)C)C1=CC=C(C=C1)C#N

DOS

IR

Vibrations