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5-Phenylvaleric acid, heptadecyl ester

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

5-Phenylvaleric acid, heptadecyl ester
SpectraBase Compound ID DN4cx2jqdej
InChI InChI=1S/C28H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-26-30-28(29)25-20-19-24-27-22-17-16-18-23-27/h16-18,22-23H,2-15,19-21,24-26H2,1H3
InChIKey OKDGRPXPSAHHRS-UHFFFAOYSA-N
Mol Weight 416.7 g/mol
Molecular Formula C28H48O2
Exact Mass 416.365431 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 6G8SVZ94HUF
Name 5-Phenylvaleric acid, heptadecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 416.365430784 u
Formula C28H48O2
InChI InChI=1S/C28H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-26-30-28(29)25-20-19-24-27-22-17-16-18-23-27/h16-18,22-23H,2-15,19-21,24-26H2,1H3
InChIKey OKDGRPXPSAHHRS-UHFFFAOYSA-N
Molecular Weight 416.690 g/mol
SMILES C(CCC(OCCCCCCCCCCCCCCCCC)=O)CC=1C=CC=CC1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.942722