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January 28, 2026
C8H12O
Datos Químicos de C8H12O
ID
91066
Molecular Scaffold
daTH@@RfUrbYnjjjbbYBcH@
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](C1)O[C@H]2[C@@H]1[C@@H]1[C@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12O/c1-4-2-6-5-3-7(5)8(6)9-4/h4-8H,2-3H2,1H3/t4-,5+,6+,7-,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VDMOMNJYBPIPSV-SHGPDSBTSA-N