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January 28, 2026
C8H12O
Datos Químicos de C8H12O
ID
54413
Molecular Scaffold
gJp@DjYdZj`@
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@@](C1)(CC2)[C@]12C(C)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12O/c1-6(9)8-4-3-7(8,2)5-8/h3-5H2,1-2H3/t7-,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WBSLECCFXIRYFR-JGVFFNPUSA-N