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4-(5-Pentyl-1,3-dioxan-2-yl)benzonitrile

View entire compound with spectra: 2 FTIR, 1 Raman, and 3 MS (GC)

4-(5-Pentyl-1,3-dioxan-2-yl)benzonitrile
SpectraBase Compound ID 7NyPDBuw05z
InChI InChI=1S/C16H21NO2/c1-2-3-4-5-14-11-18-16(19-12-14)15-8-6-13(10-17)7-9-15/h6-9,14,16H,2-5,11-12H2,1H3
InChIKey SSXIKUCDZOQOKB-UHFFFAOYSA-N
Mol Weight 259.35 g/mol
Molecular Formula C16H21NO2
Exact Mass 259.157229 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 5wXyDk4cy3h
Name 4-(5-Pentyl-1,3-dioxan-2-yl)benzonitrile
CAS Registry Number 74240-66-7
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C16H21NO2
InChI InChI=1S/C16H21NO2/c1-2-3-4-5-14-11-18-16(19-12-14)15-8-6-13(10-17)7-9-15/h6-9,14,16H,2-5,11-12H2,1H3
InChIKey SSXIKUCDZOQOKB-UHFFFAOYSA-N
Molecular Weight 259.349 g/mol
SMILES c1c(ccc(C#N)c1)C1OCC(CCCCC)CO1
SPLASH splash10-052f-9100000000-d272eb46d05ffb4f6246
Source of Spectrum O-26-278-11
Synonyms 4-(5-amyl-1,3-dioxan-2-yl)benzonitrile 4-(5-pentyl-1,3-dioxan-2-yl)benzenecarbonitrile Benzonitrile, 4-(5-pentyl-1,3-dioxan-2-yl)-
Wiley ID 1262884