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January 28, 2026
C8H12O
Datos Químicos de C8H12O
ID
113571
Molecular Scaffold
dnD@@DiZpjYjj`@
Molecular Formula
C8H12O
Elemental Composition %
C: 38.0952380952381%
H: 57.1428571428571%
O: 4.76190476190476%
N: 0%
Weight
124.182
Programa de Cálculo
G16
SMILES
OC[C@@H](C1)[C@]11C=CCC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12O/c9-6-7-5-8(7)3-1-2-4-8/h1,3,7,9H,2,4-6H2/t7-,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XXKRQCRLUKCCAT-HTQZYQBOSA-N