Geometry & MOs

Info

ID:	340388
PubChem CID:	127262399
Reduced:	O3C13H24 (1)
Stoich.:	A3B13C24 (1)
Weight, g/mol:	228.172545
ΔH_f, kcal/mol:	-183.54
Dipole, Da:	1.02
IP(EA), eV:	-10.34(0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1S,2R)-2-(hydroxymethyl)cyclohexyl] 2,2-dimethylbutanoate

Drug info:

PubChemData

Smile

CCC(C)(C)C(=O)O[C@@H]1CCCC[C@@H]1CO

DOS

IR

Vibrations