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Hydratropic acid, hexadecyl ester

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

Hydratropic acid, hexadecyl ester
SpectraBase Compound ID KRD5GpFtQEt
InChI InChI=1S/C25H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27-25(26)23(2)24-20-17-16-18-21-24/h16-18,20-21,23H,3-15,19,22H2,1-2H3
InChIKey OJOVCGNNBABGAZ-UHFFFAOYSA-N
Mol Weight 374.6 g/mol
Molecular Formula C25H42O2
Exact Mass 374.318481 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 9D8gCbR3zn
Name Hydratropic acid, hexadecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 374.318480590 u
Formula C25H42O2
InChI InChI=1S/C25H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27-25(26)23(2)24-20-17-16-18-21-24/h16-18,20-21,23H,3-15,19,22H2,1-2H3
InChIKey OJOVCGNNBABGAZ-UHFFFAOYSA-N
Molecular Weight 374.609 g/mol
SMILES C1=CC=CC(=C1)C(C(=O)OCCCCCCCCCCCCCCCC)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.94403