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January 28, 2026
C8H12O
Datos Químicos de C8H12O
ID
90489
Molecular Scaffold
daT@@DjUhPj[jjjk@TQD@
Molecular Formula
C8H12O
Elemental Composition %
C: 38.0952380952381%
H: 57.1428571428571%
O: 4.76190476190476%
N: 0%
Weight
124.182
Programa de Cálculo
G16
SMILES
O[C@@H]1[C@@H]2[C@H](C3CC3)[C@@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12O/c9-6-3-5-7(8(5)6)4-1-2-4/h4-9H,1-3H2/t5-,6-,7-,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZLTLXYKUVBFJEA-DKXJUACHSA-N