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January 28, 2026
C8H12O
Datos Químicos de C8H12O
ID
87845
Molecular Scaffold
daTH@@RfVPlinjjjdbI@@
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](C1)[C@@]11[C@@H](C2)O[C@@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12O/c1-5-3-8(5)4-6-2-7(8)9-6/h5-7H,2-4H2,1H3/t5-,6-,7-,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YKRVGESJFCFDTI-WCTZXXKLSA-N