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Benzeneacetic acid, 3-tridecyl ester

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Benzeneacetic acid, 3-tridecyl ester
SpectraBase Compound ID G0M4N9jRMbc
InChI InChI=1S/C21H34O2/c1-3-5-6-7-8-9-10-14-17-20(4-2)23-21(22)18-19-15-12-11-13-16-19/h11-13,15-16,20H,3-10,14,17-18H2,1-2H3
InChIKey FRRRQHNVJFVYDX-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 CHuI63PwrBF
Name Benzeneacetic acid, 3-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/c1-3-5-6-7-8-9-10-14-17-20(4-2)23-21(22)18-19-15-12-11-13-16-19/h11-13,15-16,20H,3-10,14,17-18H2,1-2H3
InChIKey FRRRQHNVJFVYDX-UHFFFAOYSA-N
Molecular Weight 318.501 g/mol
SMILES C1=CC(CC(OC(CC)CCCCCCCCCC)=O)=CC=C1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.861172