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January 28, 2026
C8H12O
Datos Químicos de C8H12O
ID
55258
Molecular Scaffold
gKP@DiVj@@
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]1C=C(C)CC1)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12O/c1-6-3-4-8(5-6)7(2)9/h5,8H,3-4H2,1-2H3/t8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NXATVSFBIUFAKR-QMMMGPOBSA-N