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Malonic acid, hexyl 3-methylbutyl ester

View entire compound with spectra: 1 NMR, and 1 FTIR

Malonic acid, hexyl 3-methylbutyl ester
SpectraBase Compound ID 92kInYVNdQR
InChI InChI=1S/C14H26O4/c1-4-5-6-7-9-17-13(15)11-14(16)18-10-8-12(2)3/h12H,4-11H2,1-3H3
InChIKey CQHUHTAEYNZUPW-UHFFFAOYSA-N
Mol Weight 258.36 g/mol
Molecular Formula C14H26O4
Exact Mass 258.183109 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID BiZ5bAurWfL
Name Malonic acid, hexyl 3-methylbutyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 258.183109313 u
Formula C14H26O4
InChI InChI=1S/C14H26O4/c1-4-5-6-7-9-17-13(15)11-14(16)18-10-8-12(2)3/h12H,4-11H2,1-3H3
InChIKey CQHUHTAEYNZUPW-UHFFFAOYSA-N
Molecular Weight 258.358 g/mol
SMILES C(C(OCCC(C)C)=O)C(OCCCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.902156