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January 28, 2026
C9H12
Datos Químicos de C9H12
ID
41510
Molecular Scaffold
dit@@DjYTjkfFjjjbAQBUPG|HFI`
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@H]3[C@]1[CH]CC[C@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H13/c1-2-6-4-5-8-7(3-1)9(6)8/h2,6-9H,1,3-5H2/t6-,7-,8-,9+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MFNWFOBMJMYPRU-BGZDPUMWSA-N