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January 28, 2026
C8H12O
Datos Químicos de C8H12O
ID
95475
Molecular Scaffold
dadH@@ReUJfzjZjB`@
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]1OCC=C2[C@H]1CC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12O/c1-6-8-3-2-7(8)4-5-9-6/h4,6,8H,2-3,5H2,1H3/t6-,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VYFBYNCIVKNHNG-SVRRBLITSA-N