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January 28, 2026
C7H14O
Datos Químicos de C7H14O
ID
7008
Molecular Scaffold
gBP@DiVj`@
Molecular Formula
C7H14O
Elemental Composition %
C: 31.8181818181818%
H: 63.6363636363636%
O: 4.54545454545455%
N: 0%
Weight
114.187
Programa de Cálculo
G16
SMILES
C[C@@H](C1)C(C)(C)[C@@H]1O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H14O/c1-5-4-6(8)7(5,2)3/h5-6,8H,4H2,1-3H3/t5-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
INZOOXLPRMJESJ-PHDIDXHHSA-N