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January 28, 2026
C8H12
Datos Químicos de C8H12
ID
17493
Molecular Scaffold
dfD@@DjVLPbjjjdaE@@
Molecular Formula
C8H12
Elemental Composition %
C: 40%
H: 60%
O: 0%
N: 0%
Weight
108.183
Programa de Cálculo
G16
SMILES
C[C@]12[C@@](C)(C3)[C@@H]3[C@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12/c1-7-3-5(7)6-4-8(6,7)2/h5-6H,3-4H2,1-2H3/t5-,6+,7-,8+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NRSBTJTXLRNKKI-KVFPUHGPSA-N