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m-Toluic acid, 4-tridecyl ester

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m-Toluic acid, 4-tridecyl ester
SpectraBase Compound ID 7S9l62beqEb
InChI InChI=1S/C21H34O2/c1-4-6-7-8-9-10-11-16-20(13-5-2)23-21(22)19-15-12-14-18(3)17-19/h12,14-15,17,20H,4-11,13,16H2,1-3H3
InChIKey DOKUUNVHHJRXTG-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 67mOnw3EEc
Name m-Toluic 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/c1-4-6-7-8-9-10-11-16-20(13-5-2)23-21(22)19-15-12-14-18(3)17-19/h12,14-15,17,20H,4-11,13,16H2,1-3H3
InChIKey DOKUUNVHHJRXTG-UHFFFAOYSA-N
Molecular Weight 318.501 g/mol
SMILES C1=C(C=C(C=C1)C(OC(CCCCCCCCC)CCC)=O)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.914802