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January 28, 2026
C8H12O
Datos Químicos de C8H12O
ID
39465
Molecular Scaffold
diTH@@ReUXSajjZdbHhY@
Molecular Formula
C8H12O
Elemental Composition %
C: 38.0952380952381%
H: 57.1428571428571%
O: 4.76190476190476%
N: 0%
Weight
124.182
Programa de Cálculo
G16
SMILES
C1C/C=CC[C@H]2O[C@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12O/c1-2-4-6-8-7(9-8)5-3-1/h1,3,7-8H,2,4-6H2/t7-,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
AFEFVFHJNBISPS-JGVFFNPUSA-N