Geometry & MOs

Info

ID:	17968
PubChem CID:	530450
Reduced:	O2C23H34 (1)
Stoich.:	A2B23C34 (1)
Weight, g/mol:	342.25588
ΔH_f, kcal/mol:	-79.95
Dipole, Da:	2.88
IP(EA), eV:	-9.74(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

dodec-9-ynyl 4-butylbenzoate

Drug info:

PubChemData

Smile

CCCCC1=CC=C(C=C1)C(=O)OCCCCCCCCC#CCC

DOS

IR

Vibrations