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January 28, 2026
C8H12O
Datos Químicos de C8H12O
ID
80762
Molecular Scaffold
gJp@DjYdZjdED@
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[C@@H]1[C@@H]2[C@H](CC=O)C[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12O/c1-5-7-4-6(2-3-9)8(5)7/h3,5-8H,2,4H2,1H3/t5-,6-,7-,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DJWHMBWWAOTAEP-WCTZXXKLSA-N