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January 28, 2026
C8H12O
Datos Químicos de C8H12O
ID
79291
Molecular Scaffold
dnd@@DjUJbZfjjjpiRZ@@
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]([C@@H]1[C@H]2[C@@H]1C1)[C@H]1[C@H]2O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12O/c1-3-4-2-5-6(3)7(5)8(4)9/h3-9H,2H2,1H3/t3-,4-,5+,6-,7+,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QPSFKRUAWCKQMB-ANBNMOMCSA-N