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January 28, 2026
C8H12
Datos Químicos de C8H12
ID
19083
Molecular Scaffold
daT@@DjWXrf[jjjh`TJdt@
Molecular Formula
C8H12
Elemental Composition %
C: 40%
H: 60%
O: 0%
N: 0%
Weight
108.183
Programa de Cálculo
G16
SMILES
C1[C@@H]2[C@H]1C[C@H](C1)[C@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12/c1-5-3-7-2-8(7)4-6(1)5/h5-8H,1-4H2/t5-,6-,7-,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YZFVTGCKLQCIFB-XAMCCFCMSA-N