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2-(Azepan-1-yl)-1-(benzo[D][1,3]dioxol-5-yl)hexan-1-one

View entire compound with spectra: 1 NMR, 1 FTIR, and 1 MS (GC)

2-(Azepan-1-yl)-1-(benzo[D][1,3]dioxol-5-yl)hexan-1-one
SpectraBase Compound ID AWi87eZku0y
InChI InChI=1S/C19H27NO3/c1-2-3-8-16(20-11-6-4-5-7-12-20)19(21)15-9-10-17-18(13-15)23-14-22-17/h9-10,13,16H,2-8,11-12,14H2,1H3
InChIKey STBVLACGBLKXMD-UHFFFAOYSA-N
Mol Weight 317.43 g/mol
Molecular Formula C19H27NO3
Exact Mass 317.199094 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JEYhgeIsGJT
Name 2-(Azepan-1-yl)-1-(benzo[D][1,3]dioxol-5-yl)hexan-1-one
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 317.199093730 u
Formula C19H27NO3
InChI InChI=1S/C19H27NO3/c1-2-3-8-16(20-11-6-4-5-7-12-20)19(21)15-9-10-17-18(13-15)23-14-22-17/h9-10,13,16H,2-8,11-12,14H2,1H3
InChIKey STBVLACGBLKXMD-UHFFFAOYSA-N
Molecular Weight 317.429 g/mol
SMILES C12=C(C=CC(=C2)C(C(N2CCCCCC2)CCCC)=O)OCO1