Geometry & MOs

Info

ID:	222215
PubChem CID:	85295253
Reduced:	ClO2C12H13 (1)
Stoich.:	AB2C12D13 (1)
Weight, g/mol:	226.156895
ΔH_f, kcal/mol:	-28.38
Dipole, Da:	3.56
IP(EA), eV:	-9.04(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(3-hydroxybutyl)-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one

Drug info:

PubChemData

Smile

CCOC(=O)C(=CC=CC#CC=CCl)C

DOS

IR

Vibrations