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January 28, 2026
C9H14
Datos Químicos de C9H14
ID
41609
Molecular Scaffold
dit@@DjeVDinFjjjdaI@@
Molecular Formula
C9H14
Elemental Composition %
C: 39.1304347826087%
H: 60.8695652173913%
O: 0%
N: 0%
Weight
122.21
Programa de Cálculo
G16
SMILES
C1[C@H]2C3(CCCC3)[C@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H14/c1-2-6-9(5-1)7-3-4-8(7)9/h7-8H,1-6H2/t7-,8+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LTQCEXUGJAPEPT-OCAPTIKFSA-N