Geometry & MOs

Info

ID:	132748
PubChem CID:	51412272
Reduced:	NO2C18H32 (1)
Stoich.:	AB2C18D32 (1)
Weight, g/mol:	170.13068
ΔH_f, kcal/mol:	-93.96
Dipole, Da:	4.37
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755452
Charge, e:	0

Chem-info

IUPAC name:

(6S)-2,6-dimethyloct-7-yne-2,6-diol

Drug info:

PubChemData

Smile

C[C@@H]1[C@@H]2C[C@@H](C2(C)C)C[C@@H]1OC(=O)C[N+]3(CCCCC3)C

DOS

IR

Vibrations