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January 28, 2026
C7H16
Datos Químicos de C7H16
ID
1691
Molecular Formula
C7H16
Elemental Composition %
C: 30.4347826086957%
H: 69.5652173913043%
O: 0%
N: 0%
Weight
100.204
Programa de Cálculo
G16
SMILES
CC[C@@H](C)C(C)C
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H16/c1-5-7(4)6(2)3/h6-7H,5H2,1-4H3/t7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WGECXQBGLLYSFP-SSDOTTSWSA-N