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January 28, 2026
C9H12
Datos Químicos de C9H12
ID
40337
Molecular Scaffold
diL@@LddTLSDkFxZjjjbBPdVP@
Molecular Formula
C9H12
Elemental Composition %
C: 42.8571428571429%
H: 57.1428571428571%
O: 0%
N: 0%
Weight
120.194
Programa de Cálculo
G16
SMILES
C(C1)C1[C@]12[C@@H]3C[C@H]1[C@H]2C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H12/c1-2-5(1)9-6-3-7(9)8(9)4-6/h5-8H,1-4H2/t6-,7+,8-,9+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YEVMXQRVOCFSHD-SPJNRGJMSA-N