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January 28, 2026
C8H12O
Datos Químicos de C8H12O
ID
114483
Molecular Scaffold
dnD@@Di[pjYjjdRE@@
Molecular Formula
C8H12O
Elemental Composition %
C: 38.0952380952381%
H: 57.1428571428571%
O: 4.76190476190476%
N: 0%
Weight
124.182
Programa de Cálculo
G16
SMILES
CO[C@@H](C1)[C@H]2[C@@H]1C=CC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12O/c1-9-8-5-6-3-2-4-7(6)8/h2-3,6-8H,4-5H2,1H3/t6-,7+,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FIFQJERIRCODMR-RNJXMRFFSA-N