Geometry & MOs

Info

ID:	147473
PubChem CID:	53787129
Reduced:	NSO5C6H14 (1)
Stoich.:	ABC5D6E14 (1)
Weight, g/mol:	274.266051
ΔH_f, kcal/mol:	-202.31
Dipole, Da:	6.55
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754553
Charge, e:	0

Chem-info

IUPAC name:

1-tert-butyl-4-(3,3-dimethyloctyl)benzene

Drug info:

PubChemData

Smile

CC(C(=O)O)([N+](C)(C)C)S(=O)(=O)O

DOS

IR

Vibrations