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January 28, 2026
C9H12
Datos Químicos de C9H12
ID
40530
Molecular Scaffold
dit@@DjVTninEjjjdI]@@
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)C1C1=C[C@@H](C2)[C@@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H12/c1-2-6(1)7-3-8-5-9(8)4-7/h3,6,8-9H,1-2,4-5H2/t8-,9-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YRBLBBGHBCJLBK-RKDXNWHRSA-N