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January 28, 2026
C8H12O
Datos Químicos de C8H12O
ID
107433
Molecular Scaffold
dnd@@DjYSBhfjjjrHdI@@
Molecular Formula
C8H12O
Elemental Composition %
C: 38.0952380952381%
H: 57.1428571428571%
O: 4.76190476190476%
N: 0%
Weight
124.182
Programa de Cálculo
G16
SMILES
CO[C@@]12[C@H](C3)[C@H]3C[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12O/c1-9-8-4-6(8)2-5-3-7(5)8/h5-7H,2-4H2,1H3/t5-,6-,7+,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XIJWLDJNDUKLGS-RULNZFCNSA-N