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January 28, 2026
C8H12
Datos Químicos de C8H12
ID
20166
Molecular Scaffold
daT@@DjYlkNIjjjh`dIIb@
Molecular Formula
C8H12
Elemental Composition %
C: 40%
H: 60%
O: 0%
N: 0%
Weight
108.183
Programa de Cálculo
G16
SMILES
C([C@H]1C2)[C@H]3[C@@H]1[C@@H]2CC3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12/c1-2-6-4-7-3-5(1)8(6)7/h5-8H,1-4H2/t5-,6+,7-,8+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LJWWWIOEQCNHBE-KVFPUHGPSA-N