Geometry & MOs

Info

ID:	220252
PubChem CID:	85177072
Reduced:	O3C14H18 (1)
Stoich.:	A3B14C18 (1)
Weight, g/mol:	234.16198
ΔH_f, kcal/mol:	-111.5
Dipole, Da:	1.89
IP(EA), eV:	-9.61(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2-hept-2-ynylidenecyclohexyl) acetate

Drug info:

PubChemData

Smile

COCC1(CC2=CC=CC=C2C1=O)CCCO

DOS

IR

Vibrations