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January 28, 2026
C8H12O
Datos Químicos de C8H12O
ID
78749
Molecular Scaffold
dndH@@Rf_BrjZjjhhVPeT@
Molecular Formula
C8H12O
Elemental Composition %
C: 38.0952380952381%
H: 57.1428571428571%
O: 4.76190476190476%
N: 0%
Weight
124.182
Programa de Cálculo
G16
SMILES
C[C@@H]([C@H]12)[C@@H]3[C@H]2[C@@]1(C)OC3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12O/c1-4-5-3-9-8(2)6(4)7(5)8/h4-7H,3H2,1-2H3/t4-,5+,6+,7+,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SRHJXAGRMHHZJU-WCMLQCRESA-N