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January 28, 2026
C8H12O
Datos Químicos de C8H12O
ID
37962
Molecular Scaffold
ditH@@RfVrynXZjjjJEbZ]@@
Molecular Formula
C8H12O
Elemental Composition %
C: 38.0952380952381%
H: 57.1428571428571%
O: 4.76190476190476%
N: 0%
Weight
124.182
Programa de Cálculo
G16
SMILES
C1[C@@H]2OCCC[C@H]3[C@@H]2[C@@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12O/c1-2-5-6-4-7(8(5)6)9-3-1/h5-8H,1-4H2/t5-,6+,7+,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NEQBDJWBKLPPOL-VGRMVHKJSA-N