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Acetoxyacetic acid, heptadecyl ester

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

Acetoxyacetic acid, heptadecyl ester
SpectraBase Compound ID EmCuQuujwUB
InChI InChI=1S/C21H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-21(23)19-25-20(2)22/h3-19H2,1-2H3
InChIKey JGOLHUWGUSEARW-UHFFFAOYSA-N
Mol Weight 356.5 g/mol
Molecular Formula C21H40O4
Exact Mass 356.29266 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID G2GsXBT9BIN
Name Acetoxyacetic acid, heptadecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 356.292659764 u
Formula C21H40O4
InChI InChI=1S/C21H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-21(23)19-25-20(2)22/h3-19H2,1-2H3
InChIKey JGOLHUWGUSEARW-UHFFFAOYSA-N
Molecular Weight 356.547 g/mol
SMILES CC(OCC(OCCCCCCCCCCCCCCCCC)=O)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.908865