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[o-(Hexadecylthio)benzoyl]acetic acid, methyl ester

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

[o-(Hexadecylthio)benzoyl]acetic acid, methyl ester
SpectraBase Compound ID 2rQLVKhgrVS
InChI InChI=1S/C26H42O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-30-25-20-17-16-19-23(25)24(27)22-26(28)29-2/h16-17,19-20H,3-15,18,21-22H2,1-2H3
InChIKey HUTXXZBNDPCDSO-UHFFFAOYSA-N
Mol Weight 434.7 g/mol
Molecular Formula C26H42O3S
Exact Mass 434.285466 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DITCfIQI2e6
Name [o-(Hexadecylthio)benzoyl]acetic acid, methyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 434.285466383 u
Formula C26H42O3S
InChI InChI=1S/C26H42O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-30-25-20-17-16-19-23(25)24(27)22-26(28)29-2/h16-17,19-20H,3-15,18,21-22H2,1-2H3
InChIKey HUTXXZBNDPCDSO-UHFFFAOYSA-N
Molecular Weight 434.679 g/mol
SMILES C=1C=CC=C(C1C(=O)CC(=O)OC)SCCCCCCCCCCCCCCCC