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January 28, 2026
C8H12O
Datos Químicos de C8H12O
ID
38455
Molecular Scaffold
ditH@@Re[XSBxZjjjRDd@
Molecular Formula
C8H12O
Elemental Composition %
C: 38.0952380952381%
H: 57.1428571428571%
O: 4.76190476190476%
N: 0%
Weight
124.182
Programa de Cálculo
G16
SMILES
C1C2(CCCC2)[C@@H]2O[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12O/c1-2-4-8(3-1)5-6-7(8)9-6/h6-7H,1-5H2/t6-,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OJWDJMJJAJHGHA-BQBZGAKWSA-N