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Benzeneacetic acid, 4-tridecyl ester

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Benzeneacetic acid, 4-tridecyl ester
SpectraBase Compound ID I9xJezn1pP5
InChI InChI=1S/C21H34O2/c1-3-5-6-7-8-9-13-17-20(14-4-2)23-21(22)18-19-15-11-10-12-16-19/h10-12,15-16,20H,3-9,13-14,17-18H2,1-2H3
InChIKey IMLURWYVLWLZSY-UHFFFAOYSA-N
Mol Weight 318.5 g/mol
Molecular Formula C21H34O2
Exact Mass 318.25588 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 1puHIsf2dKF
Name Benzeneacetic acid, 4-tridecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 318.255880333 u
Formula C21H34O2
InChI InChI=1S/C21H34O2/c1-3-5-6-7-8-9-13-17-20(14-4-2)23-21(22)18-19-15-11-10-12-16-19/h10-12,15-16,20H,3-9,13-14,17-18H2,1-2H3
InChIKey IMLURWYVLWLZSY-UHFFFAOYSA-N
Molecular Weight 318.501 g/mol
SMILES C1=CC(CC(OC(CCC)CCCCCCCCC)=O)=CC=C1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.91542