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January 28, 2026
C8H12O
Datos Químicos de C8H12O
ID
85402
Molecular Scaffold
gOq@@drm[UL@@
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](C1)C=C(C)CC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12O/c1-6-3-7(2)5-8(9)4-6/h3,6H,4-5H2,1-2H3/t6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CPNYQHOMBQQSSI-LURJTMIESA-N