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Diethyl 8-allyloxy-2-bromonon-1-ene-6-yne-4,4-dicarboxylate

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

Diethyl 8-allyloxy-2-bromonon-1-ene-6-yne-4,4-dicarboxylate
SpectraBase Compound ID KTLE6z0LfQv
InChI InChI=1S/C18H25BrO5/c1-6-12-24-15(5)10-9-11-18(13-14(4)19,16(20)22-7-2)17(21)23-8-3/h6,15H,1,4,7-8,11-13H2,2-3,5H3
InChIKey AKLDXBGHHCCSEE-UHFFFAOYSA-N
Mol Weight 401.3 g/mol
Molecular Formula C18H25BrO5
Exact Mass 400.088537 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID CsEgLXBCnrH
Name Diethyl 8-allyloxy-2-bromonon-1-ene-6-yne-4,4-dicarboxylate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 400.088536900 u
Formula C18H25BrO5
InChI InChI=1S/C18H25BrO5/c1-6-12-24-15(5)10-9-11-18(13-14(4)19,16(20)22-7-2)17(21)23-8-3/h6,15H,1,4,7-8,11-13H2,2-3,5H3
InChIKey AKLDXBGHHCCSEE-UHFFFAOYSA-N
Molecular Weight 401.297 g/mol
SMILES C(C(=O)OCC)(C(=O)OCC)(CC(=C)Br)CC#CC(OCC=C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.945049