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January 28, 2026
C8H12O
Datos Químicos de C8H12O
ID
70816
Molecular Scaffold
dfDH@@RftqBJjjj@@
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@]12[C@]3(C)O[C@H]1[C@]3(C)C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12O/c1-6-4-7(2)5(6)9-8(6,7)3/h5H,4H2,1-3H3/t5-,6-,7+,8+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WNKILLSUPUTLSU-ODANAHCNSA-N