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January 28, 2026
C8H12
Datos Químicos de C8H12
ID
18345
Molecular Scaffold
dnD@@Di[pjYjjdRE@@
Molecular Formula
C8H12
Elemental Composition %
C: 40%
H: 60%
O: 0%
N: 0%
Weight
108.183
Programa de Cálculo
G16
SMILES
CC1=CC[C@@H]2[C@H]1CC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12/c1-6-2-3-7-4-5-8(6)7/h2,7-8H,3-5H2,1H3/t7-,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FOFZXESJJBECJJ-SFYZADRCSA-N