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January 28, 2026
C7H14O2
Datos Químicos de C7H14O2
ID
112564
Molecular Scaffold
gBP@DiVj`@
Molecular Formula
C7H14O2
Elemental Composition %
C: 30.4347826086957%
H: 60.8695652173913%
O: 8.69565217391304%
N: 0%
Weight
130.186
Programa de Cálculo
G16
SMILES
C[C@@H]([C@H](C1)OC)[C@]1(C)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H14O2/c1-5-6(9-3)4-7(5,2)8/h5-6,8H,4H2,1-3H3/t5-,6-,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LTODUMJTIKZNIP-LYFYHCNISA-N