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January 28, 2026
C8H12O
Datos Químicos de C8H12O
ID
40729
Molecular Scaffold
ditH@@Re]hPjxZjjjrDdi@@
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(C1)C1[C@@H]1C[C@@H]2O[C@@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12O/c1-2-5(1)6-3-7-8(4-6)9-7/h5-8H,1-4H2/t6-,7+,8-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KDSHHYOHSDGDOA-RNLVFQAGSA-N