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2,6-Difluoro-3-methylbenzoic acid, heptadecyl ester
SpectraBase Compound ID AzPjOTkZuao
InChI InChI=1S/C25H40F2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-29-25(28)23-22(26)19-18-21(2)24(23)27/h18-19H,3-17,20H2,1-2H3
InChIKey TUIJKTFSLGICPS-UHFFFAOYSA-N
Mol Weight 410.6 g/mol
Molecular Formula C25H40F2O2
Exact Mass 410.299637 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 1zlCdb2eMO8
Name 2,6-Difluoro-3-methylbenzoic acid, heptadecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 410.299636852 u
Formula C25H40F2O2
InChI InChI=1S/C25H40F2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-29-25(28)23-22(26)19-18-21(2)24(23)27/h18-19H,3-17,20H2,1-2H3
InChIKey TUIJKTFSLGICPS-UHFFFAOYSA-N
Molecular Weight 410.590 g/mol
SMILES C(CCCCCCCCCOC(C1=C(C(=CC=C1F)C)F)=O)CCCCCCC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.829144