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3-Octyloxyphthalonitrile

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3-Octyloxyphthalonitrile
SpectraBase Compound ID DtDQYCr2hEl
InChI InChI=1S/C16H20N2O/c1-2-3-4-5-6-7-11-19-16-10-8-9-14(12-17)15(16)13-18/h8-10H,2-7,11H2,1H3
InChIKey BNNXUEKOCBROAG-UHFFFAOYSA-N
Mol Weight 256.35 g/mol
Molecular Formula C16H20N2O
Exact Mass 256.157563 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID KOExDYZ0Yyy
Name 3-Octyloxyphthalonitrile
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 256.157563271 u
Formula C16H20N2O
InChI InChI=1S/C16H20N2O/c1-2-3-4-5-6-7-11-19-16-10-8-9-14(12-17)15(16)13-18/h8-10H,2-7,11H2,1H3
InChIKey BNNXUEKOCBROAG-UHFFFAOYSA-N
Molecular Weight 256.349 g/mol
SMILES C(C=1C(C#N)=C(C=CC1)OCCCCCCCC)#N
Spectrum/Structure Validation Score (Vapor Phase IR) 0.811296