Geometry & MOs

Info

ID:	337926
PubChem CID:	127258549
Reduced:	SO5C19H22 (1)
Stoich.:	AB5C19D22 (1)
Weight, g/mol:	222.125594
ΔH_f, kcal/mol:	-177.54
Dipole, Da:	4.4
IP(EA), eV:	-9.13(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5,5-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl butanoate

Drug info:

PubChemData

Smile

CCCC(=O)OCC(OC1=CC=CC=C1)S(=O)(=O)C2=CC=C(C=C2)C

DOS

IR

Vibrations