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January 28, 2026
C8H12
Datos Químicos de C8H12
ID
14398
Molecular Scaffold
dnd@@DjYRlHfjjjHIDRE@@
Molecular Formula
C8H12
Elemental Composition %
C: 40%
H: 60%
O: 0%
N: 0%
Weight
108.183
Programa de Cálculo
G16
SMILES
C[C@]1(C2)[C@H]3[C@@H]2C[C@@H]1C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12/c1-8-4-5-2-6(8)3-7(5)8/h5-7H,2-4H2,1H3/t5-,6+,7-,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RTJYNHNARURDLD-ULAWRXDQSA-N