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January 28, 2026
C8H12O
Datos Químicos de C8H12O
ID
65086
Molecular Scaffold
daT@@Djfxnijjjh@@
Molecular Formula
C8H12O
Elemental Composition %
C: 38.0952380952381%
H: 57.1428571428571%
O: 4.76190476190476%
N: 0%
Weight
124.182
Programa de Cálculo
G16
SMILES
OC1(CC1)C1(C2)CC2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12O/c9-8(1-2-8)7-3-6(4-7)5-7/h6,9H,1-5H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HQVDIARFIRGRDD-UHFFFAOYSA-N