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January 28, 2026
C9H12
Datos Químicos de C9H12
ID
67124
Molecular Scaffold
daT@@DjY|hj[jjjk@aRhC~DCDp
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@]3[CH]CC[C@@H]1[C@@H]2C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H13/c1-9-6-3-2-4-7(9)8(9)5-6/h3,6-8H,2,4-5H2,1H3/t6-,7-,8-,9+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CKRYSVOKQMHTFE-XSPKLOCKSA-N