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Diethylmalonic acid, 1-bromo-3,3,3-trifluoroprop-2-yl pentyl ester

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Diethylmalonic acid, 1-bromo-3,3,3-trifluoroprop-2-yl pentyl ester
SpectraBase Compound ID CbhmELx5LVI
InChI InChI=1S/C15H24BrF3O4/c1-4-7-8-9-22-12(20)14(5-2,6-3)13(21)23-11(10-16)15(17,18)19/h11H,4-10H2,1-3H3
InChIKey LNVZDUPSSGBEDE-UHFFFAOYSA-N
Mol Weight 405.25 g/mol
Molecular Formula C15H24BrF3O4
Exact Mass 404.081007 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 2lHHi89sX0M
Name Diethylmalonic acid, 1-bromo-3,3,3-trifluoroprop-2-yl pentyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 404.081006738 u
Formula C15H24BrF3O4
InChI InChI=1S/C15H24BrF3O4/c1-4-7-8-9-22-12(20)14(5-2,6-3)13(21)23-11(10-16)15(17,18)19/h11H,4-10H2,1-3H3
InChIKey LNVZDUPSSGBEDE-UHFFFAOYSA-N
Molecular Weight 405.252 g/mol
SMILES C(C(C(OCCCCC)=O)(CC)CC)(OC(C(F)(F)F)CBr)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.871793