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January 28, 2026
C8H12O
Datos Químicos de C8H12O
ID
95449
Molecular Scaffold
dadH@@RgeaFzijjHP@
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@@H]1C([C@@H]2OC2)=CCC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12O/c1-6-3-2-4-7(6)8-5-9-8/h4,6,8H,2-3,5H2,1H3/t6-,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ITDVQKROMRQBSA-XPUUQOCRSA-N