Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C8H12O
Datos Químicos de C8H12O
ID
82621
Molecular Scaffold
dnd@@DjUJbZfjjjRhr@
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]([C@@H]1C[C@H]2[C@H]3C1)[C@@]23O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12O/c1-4-5-2-6-7(3-5)8(4,6)9/h4-7,9H,2-3H2,1H3/t4-,5-,6-,7+,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HIOFKZVHUNFHRS-ZXVYDBTHSA-N