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January 28, 2026
C8H12O
Datos Químicos de C8H12O
ID
82644
Molecular Scaffold
dfDH@@RfTsJJjjjRHb@
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]1[C@@]2(C)[C@@]3(C)[C@@H]1O[C@@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12O/c1-4-5-8(3)6(9-5)7(4,8)2/h4-6H,1-3H3/t4-,5-,6-,7-,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HAQQIHUUDMLUDY-PVFLNQBWSA-N