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January 28, 2026
C8H12
Datos Químicos de C8H12
ID
16428
Molecular Scaffold
dfD@@DjYBRlJjjlaIB`@
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@]2(C)[C@@H]3[C@H]1[C@H]2C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12/c1-4-7-5-3-6(7)8(4,5)2/h4-7H,3H2,1-2H3/t4-,5-,6+,7-,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PCMSJLDVIFOTGK-CBQIKETKSA-N