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January 28, 2026
C8H12O
Datos Químicos de C8H12O
ID
114879
Molecular Scaffold
dnDH@@RfWJIjjjRIdABYeX
Molecular Formula
C8H12O
Elemental Composition %
C: 38.0952380952381%
H: 57.1428571428571%
O: 4.76190476190476%
N: 0%
Weight
124.182
Programa de Cálculo
G16
SMILES
CC[C@@H](C1)[C@]2[C@@H]1OC[CH]2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H13O/c1-2-6-5-8-7(6)3-4-9-8/h3,6-8H,2,4-5H2,1H3/t6-,7-,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UZCZKKPIBHUYJT-BWZBUEFSSA-N