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January 28, 2026
C8H12O
Datos Químicos de C8H12O
ID
84115
Molecular Scaffold
dnDH@@RfUBijjZRDb@
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]1C=C(C)[C@H]2O[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12O/c1-5-3-6(2)8-4-7(5)9-8/h3,5,7-8H,4H2,1-2H3/t5-,7+,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ITYVVPOEIVTZCZ-DTLFHODZSA-N