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January 28, 2026
C8H12O
Datos Químicos de C8H12O
ID
93586
Molecular Scaffold
dad@@DjVRzfZjj@@
Molecular Formula
C8H12O
Elemental Composition %
C: 38.0952380952381%
H: 57.1428571428571%
O: 4.76190476190476%
N: 0%
Weight
124.182
Programa de Cálculo
G16
SMILES
O[C@@H](CC1)C=C1C1CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12O/c9-8-4-3-7(5-8)6-1-2-6/h5-6,8-9H,1-4H2/t8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GVQDSFUTHBBWTO-QMMMGPOBSA-N