Butanedioic acid, [2-(tetrahydro-2-methyl-2-furanyl)ethyl]-, 4-ethyl ester

SpectraBase Compound ID	CB1STlOmElC
InChI	InChI=1S/C13H22O5/c1-3-17-11(14)9-10(12(15)16)5-7-13(2)6-4-8-18-13/h10H,3-9H2,1-2H3,(H,15,16)
InChIKey	KMSRERHUMSSENE-UHFFFAOYSA-N Google Search
Mol Weight	258.31 g/mol
Molecular Formula	C13H22O5
Exact Mass	258.146724 g/mol

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SpectraBase Spectrum ID	Epch3Ick079
Name	Butanedioic acid, [2-(tetrahydro-2-methyl-2-furanyl)ethyl]-, 4-ethyl ester
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	258.146723803 u
Formula	C13H22O5
InChI	InChI=1S/C13H22O5/c1-3-17-11(14)9-10(12(15)16)5-7-13(2)6-4-8-18-13/h10H,3-9H2,1-2H3,(H,15,16)
InChIKey	KMSRERHUMSSENE-UHFFFAOYSA-N
Molecular Weight	258.314 g/mol
SMILES	C(C(CC(=O)OCC)CCC1(OCCC1)C)(=O)O
Spectrum/Structure Validation Score (Vapor Phase IR)	0.95956