9-Nonadecenethioic acid, 12-hydroxy-, phenyl ester

SpectraBase Compound ID	LW1HMO0y4pv
InChI	InChI=1S/C25H40O2S/c1-2-3-4-9-13-18-23(26)19-14-10-7-5-6-8-11-17-22-25(27)28-24-20-15-12-16-21-24/h10,12,14-16,20-21,23,26H,2-9,11,13,17-19,22H2,1H3/b14-10+
InChIKey	BWJVRKBVGOJWQV-GXDHUFHOSA-N Google Search
Mol Weight	404.7 g/mol
Molecular Formula	C25H40O2S
Exact Mass	404.274902 g/mol

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SpectraBase Spectrum ID	JBClnZ2YXHK
Name	9-Nonadecenethioic acid, 12-hydroxy-, phenyl ester
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	404.274901700 u
Formula	C25H40O2S
InChI	InChI=1S/C25H40O2S/c1-2-3-4-9-13-18-23(26)19-14-10-7-5-6-8-11-17-22-25(27)28-24-20-15-12-16-21-24/h10,12,14-16,20-21,23,26H,2-9,11,13,17-19,22H2,1H3/b14-10+
InChIKey	BWJVRKBVGOJWQV-GXDHUFHOSA-N
Molecular Weight	404.653 g/mol
SMILES	OC(C\C=C\CCCCCCCC(Sc1ccccc1)=O)CCCCCCC
Spectrum/Structure Validation Score (Vapor Phase IR)	0.817987