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January 28, 2026
C8H12O
Datos Químicos de C8H12O
ID
40885
Molecular Scaffold
ditH@@RfnThnXZjjjrEbI@@
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@]2([C@@H]3CC[C@H]2C3)OC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12O/c1-2-7-5-6(1)8(7)3-4-9-8/h6-7H,1-5H2/t6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QTGLXPGPHOOMRM-RNFRBKRXSA-N