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January 28, 2026
C9H12
Datos Químicos de C9H12
ID
109008
Molecular Scaffold
dnD@@DiYrbYjjTRY@@
Molecular Formula
C9H12
Elemental Composition %
C: 42.8571428571429%
H: 57.1428571428571%
O: 0%
N: 0%
Weight
120.194
Programa de Cálculo
G16
SMILES
CCC1=C[C@H]2C=C[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H12/c1-2-8-5-7-3-4-9(8)6-7/h3-5,7,9H,2,6H2,1H3/t7-,9+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LBBVUHNMASXJAH-IONNQARKSA-N