Fumaric acid, 2-ethylbutyl 8-chlorooctyl ester

SpectraBase Compound ID	FXq5EdZGwqS
InChI	InChI=1S/C18H31ClO4/c1-3-16(4-2)15-23-18(21)12-11-17(20)22-14-10-8-6-5-7-9-13-19/h11-12,16H,3-10,13-15H2,1-2H3/b12-11+
InChIKey	SCWOEGQUSSAQOC-VAWYXSNFSA-N Google Search
Mol Weight	346.9 g/mol
Molecular Formula	C18H31ClO4
Exact Mass	346.191087 g/mol

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SpectraBase Spectrum ID	9mNq4T0ebfE
Name	Fumaric acid, 2-ethylbutyl 8-chlorooctyl ester
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	346.191087174 u
Formula	C18H31ClO4
InChI	InChI=1S/C18H31ClO4/c1-3-16(4-2)15-23-18(21)12-11-17(20)22-14-10-8-6-5-7-9-13-19/h11-12,16H,3-10,13-15H2,1-2H3/b12-11+
InChIKey	SCWOEGQUSSAQOC-VAWYXSNFSA-N
Molecular Weight	346.895 g/mol
SMILES	C(\C=C\C(OCCCCCCCCCl)=O)(OCC(CC)CC)=O
Spectrum/Structure Validation Score (Vapor Phase IR)	0.875221