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Heptanoic acid docosyl ester

View entire compound with spectra: 1 NMR, 1 FTIR, and 3 MS (GC)

Heptanoic acid docosyl ester
SpectraBase Compound ID 14BUbotlvBM
InChI InChI=1S/C29H58O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-31-29(30)27-25-8-6-4-2/h3-28H2,1-2H3
InChIKey WDZPYIWWSYMCGM-UHFFFAOYSA-N
Mol Weight 438.8 g/mol
Molecular Formula C29H58O2
Exact Mass 438.443681 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID ACzr8UTaPDB
Name Heptanoic acid, docosyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 438.443681106 u
Formula C29H58O2
InChI InChI=1S/C29H58O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-31-29(30)27-25-8-6-4-2/h3-28H2,1-2H3
InChIKey WDZPYIWWSYMCGM-UHFFFAOYSA-N
Molecular Weight 438.781 g/mol
SMILES C(COC(CCCCCC)=O)CCCCCCCCCCCCCCCCCCCC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.952604