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January 28, 2026
C9H12
Datos Químicos de C9H12
ID
75019
Molecular Scaffold
gOp@DiUkZV`@
Molecular Formula
C9H12
Elemental Composition %
C: 42.8571428571429%
H: 57.1428571428571%
O: 0%
N: 0%
Weight
120.194
Programa de Cálculo
G16
SMILES
CC1=CC=C(C)C=CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H12/c1-8-4-3-5-9(2)7-6-8/h3-4,6-7H,5H2,1-2H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SLAVRSDMGLVUCR-UHFFFAOYSA-N