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Pimelic acid, phenethyl propyl ester

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

Pimelic acid, phenethyl propyl ester
SpectraBase Compound ID EUOV0qagOBO
InChI InChI=1S/C18H26O4/c1-2-14-21-17(19)11-7-4-8-12-18(20)22-15-13-16-9-5-3-6-10-16/h3,5-6,9-10H,2,4,7-8,11-15H2,1H3
InChIKey BWUTVUDSRDGDQJ-UHFFFAOYSA-N
Mol Weight 306.4 g/mol
Molecular Formula C18H26O4
Exact Mass 306.183109 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID A6tduTOkJEA
Name Pimelic acid, phenethyl propyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 306.183109313 u
Formula C18H26O4
InChI InChI=1S/C18H26O4/c1-2-14-21-17(19)11-7-4-8-12-18(20)22-15-13-16-9-5-3-6-10-16/h3,5-6,9-10H,2,4,7-8,11-15H2,1H3
InChIKey BWUTVUDSRDGDQJ-UHFFFAOYSA-N
Molecular Weight 306.402 g/mol
SMILES C(OCCC1=CC=CC=C1)(=O)CCCCCC(OCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.925473