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Dimethylmalonic acid, pentyl 3-phenylpropyl ester

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Dimethylmalonic acid, pentyl 3-phenylpropyl ester
SpectraBase Compound ID 7iAMdpEBH0I
InChI InChI=1S/C19H28O4/c1-4-5-9-14-22-17(20)19(2,3)18(21)23-15-10-13-16-11-7-6-8-12-16/h6-8,11-12H,4-5,9-10,13-15H2,1-3H3
InChIKey XLSRUFAIYJHDEG-UHFFFAOYSA-N
Mol Weight 320.43 g/mol
Molecular Formula C19H28O4
Exact Mass 320.198759 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID CqLO0Y86qCM
Name Dimethylmalonic acid, pentyl 3-phenylpropyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 320.198759378 u
Formula C19H28O4
InChI InChI=1S/C19H28O4/c1-4-5-9-14-22-17(20)19(2,3)18(21)23-15-10-13-16-11-7-6-8-12-16/h6-8,11-12H,4-5,9-10,13-15H2,1-3H3
InChIKey XLSRUFAIYJHDEG-UHFFFAOYSA-N
Molecular Weight 320.429 g/mol
SMILES CCCCCOC(C(C(=O)OCCCC1=CC=CC=C1)(C)C)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.932526