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January 28, 2026
C8H12
Datos Químicos de C8H12
ID
16518
Molecular Scaffold
dnd@@DjYrbhfjjjHIBJU@@
Molecular Formula
C8H12
Elemental Composition %
C: 40%
H: 60%
O: 0%
N: 0%
Weight
108.183
Programa de Cálculo
G16
SMILES
C[C@@]1([C@@H]2C3)[C@H]2[C@H]3CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12/c1-8-3-2-5-4-6(8)7(5)8/h5-7H,2-4H2,1H3/t5-,6-,7+,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QCXFBGLAKQOAAG-RULNZFCNSA-N