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January 28, 2026
C8H12O
Datos Químicos de C8H12O
ID
40922
Molecular Scaffold
ditH@@RfeTra[jjjjQEd@
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)CC11O[C@@H]2[C@H]1CC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12O/c1-4-8(5-1)6-2-3-7(6)9-8/h6-7H,1-5H2/t6-,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BPTLTBCVMOUGHW-NKWVEPMBSA-N