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Malonic acid, hexadecyl 2-hexyl ester

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

Malonic acid, hexadecyl 2-hexyl ester
SpectraBase Compound ID 3qafMRFz92C
InChI InChI=1S/C25H48O4/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-21-28-24(26)22-25(27)29-23(3)20-7-5-2/h23H,4-22H2,1-3H3
InChIKey FAYCLZOOVVXULF-UHFFFAOYSA-N
Mol Weight 412.7 g/mol
Molecular Formula C25H48O4
Exact Mass 412.35526 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID FJhn5slmBrB
Name Malonic acid, hexadecyl 2-hexyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 412.355260022 u
Formula C25H48O4
InChI InChI=1S/C25H48O4/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-21-28-24(26)22-25(27)29-23(3)20-7-5-2/h23H,4-22H2,1-3H3
InChIKey FAYCLZOOVVXULF-UHFFFAOYSA-N
Molecular Weight 412.655 g/mol
SMILES C(C(OC(C)CCCC)=O)C(OCCCCCCCCCCCCCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.852055