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Dimethylmalonic acid, heptadecyl 2-isopropoxyphenyl ester

View entire compound with spectra: 1 NMR

Dimethylmalonic acid, heptadecyl 2-isopropoxyphenyl ester
SpectraBase Compound ID 9UyR69dklyI
InChI InChI=1S/C31H52O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-34-29(32)31(4,5)30(33)36-28-24-21-20-23-27(28)35-26(2)3/h20-21,23-24,26H,6-19,22,25H2,1-5H3
InChIKey VGXOFRSHXRJYRL-UHFFFAOYSA-N
Mol Weight 504.8 g/mol
Molecular Formula C31H52O5
Exact Mass 504.381475 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2zRuaYMFntf
Name Dimethylmalonic acid, heptadecyl 2-isopropoxyphenyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 504.381474769 u
Formula C31H52O5
InChI InChI=1S/C31H52O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-34-29(32)31(4,5)30(33)36-28-24-21-20-23-27(28)35-26(2)3/h20-21,23-24,26H,6-19,22,25H2,1-5H3
InChIKey VGXOFRSHXRJYRL-UHFFFAOYSA-N
Molecular Weight 504.752 g/mol
SMILES C1=CC=C(C(=C1)OC(=O)C(C)(C)C(OCCCCCCCCCCCCCCCCC)=O)OC(C)C