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January 28, 2026
C9H12
Datos Químicos de C9H12
ID
74632
Molecular Scaffold
dnd@@Di[pljfZjjqIbi@@
Molecular Formula
C9H12
Elemental Composition %
C: 42.8571428571429%
H: 57.1428571428571%
O: 0%
N: 0%
Weight
120.194
Programa de Cálculo
G16
SMILES
C[C@]12[C@H]3C(C)=C[C@@H]1[C@H]3C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H12/c1-5-3-7-6-4-9(7,2)8(5)6/h3,6-8H,4H2,1-2H3/t6-,7-,8+,9+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PSFIOIRDHUTBCW-HXFLIBJXSA-N