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January 28, 2026
C8H12O
Datos Químicos de C8H12O
ID
119694
Molecular Scaffold
dfD@@DjYBrbjjjlBPj`@
Molecular Formula
C8H12O
Elemental Composition %
C: 38.0952380952381%
H: 57.1428571428571%
O: 4.76190476190476%
N: 0%
Weight
124.182
Programa de Cálculo
G16
SMILES
OCC[C@@]1([C@@H]2C3)[C@H]2[C@H]3C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12O/c9-2-1-8-4-5-3-6(8)7(5)8/h5-7,9H,1-4H2/t5-,6+,7-,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KPCWOBTYVIWIKE-ULAWRXDQSA-N