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Malonic acid, 4-methylpent-2-yl propyl ester

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

Malonic acid, 4-methylpent-2-yl propyl ester
SpectraBase Compound ID 9PlPZATY4qj
InChI InChI=1S/C12H22O4/c1-5-6-15-11(13)8-12(14)16-10(4)7-9(2)3/h9-10H,5-8H2,1-4H3
InChIKey DQPUVBYSHOIARO-UHFFFAOYSA-N
Mol Weight 230.3 g/mol
Molecular Formula C12H22O4
Exact Mass 230.151809 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID IcgpMAZpmhw
Name Malonic acid, 4-methylpent-2-yl propyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 230.151809184 u
Formula C12H22O4
InChI InChI=1S/C12H22O4/c1-5-6-15-11(13)8-12(14)16-10(4)7-9(2)3/h9-10H,5-8H2,1-4H3
InChIKey DQPUVBYSHOIARO-UHFFFAOYSA-N
Molecular Weight 230.304 g/mol
SMILES C(OC(C)CC(C)C)(CC(OCCC)=O)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.984059