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January 28, 2026
C8H12O
Datos Químicos de C8H12O
ID
72241
Molecular Scaffold
dnd@@DjYrbhfjjjPDR@
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@@]1([C@@H](C2)CC[C@@H]11)[C@@]12O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12O/c1-7-5-2-3-6(7)8(7,9)4-5/h5-6,9H,2-4H2,1H3/t5-,6-,7-,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DXYXWFPFOFOFKT-XAMCCFCMSA-N