Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C8H12
Datos Químicos de C8H12
ID
18869
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@@H]1[C@H]2[C@H]3[C@@H]1[C@H]3CC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12/c1-4-5-2-3-6-7(4)8(5)6/h4-8H,2-3H2,1H3/t4-,5+,6-,7+,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GTNXYHFRZVERDL-OMKQZNDVSA-N