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January 28, 2026
C6H12O2
Datos Químicos de C6H12O2
ID
6553
Molecular Scaffold
eOHBNZ`@
Molecular Formula
C6H12O2
Elemental Composition %
C: 30%
H: 60%
O: 10%
N: 0%
Weight
116.159
Programa de Cálculo
G16
SMILES
C[C@H]1O[C@H]1C(C)(C)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H12O2/c1-4-5(8-4)6(2,3)7/h4-5,7H,1-3H3/t4-,5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
REBJJHOONXCNHP-WHFBIAKZSA-N