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January 28, 2026
C9H12
Datos Químicos de C9H12
ID
40656
Molecular Scaffold
dit@@DiY{BInEjjjlRXb`@
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@H]1C=C[C@@H]2[C@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H12/c1-2-6(1)8-4-3-7-5-9(7)8/h3-4,6-9H,1-2,5H2/t7-,8-,9-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BYIXHYSXSHLKJX-IWSPIJDZSA-N