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January 28, 2026
C9H12
Datos Químicos de C9H12
ID
41239
Molecular Scaffold
diL@@Djf[JHZynjjjjhEBRTn`@
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)[C@H]2[C@]1(C1)[C@@H]3[C@H]1[C@H]2C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H12/c1-2-9-4-6-5(7(1)9)3-8(6)9/h5-8H,1-4H2/t5-,6-,7-,8+,9+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BMHQQBSQYAUDRN-HXLXBVJFSA-N