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5-Phenylvaleric acid, heptyl ester

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

5-Phenylvaleric acid, heptyl ester
SpectraBase Compound ID ERDmpMksM6b
InChI InChI=1S/C18H28O2/c1-2-3-4-5-11-16-20-18(19)15-10-9-14-17-12-7-6-8-13-17/h6-8,12-13H,2-5,9-11,14-16H2,1H3
InChIKey OSNYCQLSEGDSMO-UHFFFAOYSA-N
Mol Weight 276.42 g/mol
Molecular Formula C18H28O2
Exact Mass 276.20893 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 5GVXwPlkXCo
Name 5-Phenylvaleric acid, heptyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 276.208930140 u
Formula C18H28O2
InChI InChI=1S/C18H28O2/c1-2-3-4-5-11-16-20-18(19)15-10-9-14-17-12-7-6-8-13-17/h6-8,12-13H,2-5,9-11,14-16H2,1H3
InChIKey OSNYCQLSEGDSMO-UHFFFAOYSA-N
Molecular Weight 276.420 g/mol
SMILES C(CCC(OCCCCCCC)=O)CC=1C=CC=CC1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.832888