Geometry & MOs

Info

ID:

147759

PubChem CID:

53787417

Reduced:

NSC17H20 (1)

Stoich.:

ABC17D20 (1)

Weight, g/mol:

162.104465

ΔHf, kcal/mol:

36.97

Dipole, Da:

3.87

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.921089

Charge, e:

 0

Chem-info

IUPAC name:

5-ethyl-2,4-dimethylbenzaldehyde

Drug info:

PubChemData

Smile

CC[N+]1=C(SC2=CC=CC=C21)C=C3CCCC(=C3)C

DOS

IR

Vibrations