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cis,exo-5n-Butyl-1,2,3,4,4a,8b-hexahydro-1,4-methanobiphenylene

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cis,exo-5n-Butyl-1,2,3,4,4a,8b-hexahydro-1,4-methanobiphenylene
SpectraBase Compound ID FvVVUSEqPJb
InChI InChI=1S/C17H22/c1-2-3-5-11-6-4-7-14-15(11)17-13-9-8-12(10-13)16(14)17/h4,6-7,12-13,16-17H,2-3,5,8-10H2,1H3/t12-,13+,16-,17-/m1/s1
InChIKey VBOUXRPSYQJHPZ-DLTLXFJOSA-N
Mol Weight 226.36 g/mol
Molecular Formula C17H22
Exact Mass 226.172151 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID In855cZJsUM
Name cis,exo-5N-Butyl-1,2,3,4,4A,8B-hexahydro-1,4-methanobiphenylene
Comments Computed using HOSE algorithm
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Exact Mass 226.172150708 u
Formula C17H22
InChI InChI=1S/C17H22/c1-2-3-5-11-6-4-7-14-15(11)17-13-9-8-12(10-13)16(14)17/h4,6-7,12-13,16-17H,2-3,5,8-10H2,1H3/t12-,13+,16-,17-/m1/s1
InChIKey VBOUXRPSYQJHPZ-DLTLXFJOSA-N
Molecular Weight 226.363 g/mol
SMILES [C@@]12([C@@]([C@]3(C[C@@]2(CC3)[H])[H])([H])C2=C1C(=CC=C2)CCCC)[H]