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January 28, 2026
C8H12O
Datos Químicos de C8H12O
ID
90730
Molecular Scaffold
dnD@@Di[pjYjjdRE@@
Molecular Formula
C8H12O
Elemental Composition %
C: 38.0952380952381%
H: 57.1428571428571%
O: 4.76190476190476%
N: 0%
Weight
124.182
Programa de Cálculo
G16
SMILES
CC([C@@H]1C2)=CC[C@H]1[C@H]2O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12O/c1-5-2-3-6-7(5)4-8(6)9/h2,6-9H,3-4H2,1H3/t6-,7-,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XCQKJRCSSSJBLD-PRJMDXOYSA-N