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January 28, 2026
C9H18
Datos Químicos de C9H18
ID
122628
Molecular Scaffold
gBP@DiVj`@
Molecular Formula
C9H18
Elemental Composition %
C: 33.3333333333333%
H: 66.6666666666667%
O: 0%
N: 0%
Weight
126.242
Programa de Cálculo
G16
SMILES
CCCC[C@@H]1[C@H](C)CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H18/c1-3-4-5-9-7-6-8(9)2/h8-9H,3-7H2,1-2H3/t8-,9+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XYFUCMVZHUBWEE-BDAKNGLRSA-N