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January 28, 2026
C9H12
Datos Químicos de C9H12
ID
66449
Molecular Scaffold
dnT@@DjYRlKFIjjjhhRKHt@
Molecular Formula
C9H12
Elemental Composition %
C: 42.8571428571429%
H: 57.1428571428571%
O: 0%
N: 0%
Weight
120.194
Programa de Cálculo
G16
SMILES
C[C@@]12[C@H](C3)[C@]4(C)[C@H]3[C@H]2[C@@H]14
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H12/c1-8-4-3-5(8)9(2)6(4)7(8)9/h4-7H,3H2,1-2H3/t4-,5+,6-,7-,8-,9-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QQMQSKFQFAJTLR-GJARFFPWSA-N