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Heptadecanoic acid, pentyl ester

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

Heptadecanoic acid, pentyl ester
SpectraBase Compound ID E9PSzXln5Cm
InChI InChI=1S/C22H44O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-22(23)24-21-19-6-4-2/h3-21H2,1-2H3
InChIKey AZOJXXRRDNMTMW-UHFFFAOYSA-N
Mol Weight 340.6 g/mol
Molecular Formula C22H44O2
Exact Mass 340.334131 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID CMqsYNbMFeI
Name Heptadecanoic acid, pentyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 340.334130655 u
Formula C22H44O2
InChI InChI=1S/C22H44O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-22(23)24-21-19-6-4-2/h3-21H2,1-2H3
InChIKey AZOJXXRRDNMTMW-UHFFFAOYSA-N
Molecular Weight 340.592 g/mol
SMILES C(CCC(OCCCCC)=O)CCCCCCCCCCCCC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.910007