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Dimethylmalonic acid, 2-isopropoxyphenyl octyl ester

View entire compound with spectra: 1 NMR

Dimethylmalonic acid, 2-isopropoxyphenyl octyl ester
SpectraBase Compound ID udJey1SSCK
InChI InChI=1S/C22H34O5/c1-6-7-8-9-10-13-16-25-20(23)22(4,5)21(24)27-19-15-12-11-14-18(19)26-17(2)3/h11-12,14-15,17H,6-10,13,16H2,1-5H3
InChIKey CBKVLWADKPGLEQ-UHFFFAOYSA-N
Mol Weight 378.5 g/mol
Molecular Formula C22H34O5
Exact Mass 378.240624 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2NFzHx8lvlJ
Name Dimethylmalonic acid, 2-isopropoxyphenyl octyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 378.240624190 u
Formula C22H34O5
InChI InChI=1S/C22H34O5/c1-6-7-8-9-10-13-16-25-20(23)22(4,5)21(24)27-19-15-12-11-14-18(19)26-17(2)3/h11-12,14-15,17H,6-10,13,16H2,1-5H3
InChIKey CBKVLWADKPGLEQ-UHFFFAOYSA-N
Molecular Weight 378.509 g/mol
SMILES C1=CC=C(C(=C1)OC(=O)C(C)(C)C(OCCCCCCCC)=O)OC(C)C