Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C8H14O
Datos Químicos de C8H14O
ID
61049
Molecular Scaffold
gBP@DiVj`@
Molecular Formula
C8H14O
Elemental Composition %
C: 34.7826086956522%
H: 60.8695652173913%
O: 4.34782608695652%
N: 0%
Weight
126.198
Programa de Cálculo
G16
SMILES
C[C@H]([C@@H]1[C@H](C)CC1)C=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H14O/c1-6-3-4-8(6)7(2)5-9/h5-8H,3-4H2,1-2H3/t6-,7+,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
AUKPZCPQMWZBHO-CSMHCCOUSA-N